logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC08295019

 MMsINC code: MMs00039105
Type: Ionized
Formula: C21H23N4O3S+
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C3[NH2+]CCC3)C2=O)cc1
InChI:   InChI=1/C21H22N4O3S/c26-19-18-11-24(21(28)17-2-1-6-22-17)7-8-25(18)20(27)15-10-13(3-4-16(15)23-19)14-5-9-29-12-14/h3-5,9-10,12,17-18,22H,1-2,6-8,11H2,(H,23,26)/p+1/t17-,18+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=104.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -4.36643  SlogP: 0.746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540642  Sterimol/B1: 3.06966  Sterimol/B2: 3.58022  Sterimol/B3: 4.59292
  Sterimol/B4: 5.72403  Sterimol/L: 19.9009 
 
 Surface and Volume Properties
  Accessible surface: 631.003  Positive charged surface: 405.045  Negative charged surface: 225.957  Volume: 378.5
  Hydrophobic surface: 478.457  Hydrophilic surface: 152.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00039104
ANALYTICONDISCOVERY-ZINC08295019