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


IBS-ZINC06660558

 MMsINC code: MMs01960958
Type: Ionized
Formula: C19H21N4O3S2+
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N(C(C(=O)NCCc2[nH+]c[nH]c2)C)C1=S
InChI:   InChI=1/C19H20N4O3S2/c1-12(17(24)21-8-7-14-10-20-11-22-14)23-18(25)16(28-19(23)27)9-13-5-3-4-6-15(13)26-2/h3-6,9-12H,7-8H2,1-2H3,(H,20,22)(H,21,24)/p+1/b16-9-/t12-/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)=57.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -5.35023  SlogP: 1.78597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427558  Sterimol/B1: 2.13561  Sterimol/B2: 4.30676  Sterimol/B3: 4.78737
  Sterimol/B4: 9.2771  Sterimol/L: 19.6203 
 
 Surface and Volume Properties
  Accessible surface: 700.789  Positive charged surface: 484.779  Negative charged surface: 216.01  Volume: 381.625
  Hydrophobic surface: 419.765  Hydrophilic surface: 281.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs01960957
IBS-ZINC06660558