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


IFLAB-ZINC04087105

MMsINC code: MMs02014898

Type: Ionized
Formula: C20H20N3O2S+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(=O)N)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H19N3O2S/c1-23-9-8-15-16(11-23)26-20(17(15)18(21)24)22-19(25)14-7-6-12-4-2-3-5-13(12)10-14/h2-7,10H,8-9,11H2,1H3,(H2,21,24)(H,22,25)/p+1

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)=61.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -5.63373  SlogP: 2.08967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224905  Sterimol/B1: 2.46923  Sterimol/B2: 2.84774  Sterimol/B3: 3.23187
  Sterimol/B4: 7.17411  Sterimol/L: 19.6578 
 
 Surface and Volume Properties
  Accessible surface: 612.506  Positive charged surface: 395.306  Negative charged surface: 206.594  Volume: 345.125
  Hydrophobic surface: 448.355  Hydrophilic surface: 164.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02014897
IFLAB-ZINC04087105