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ASINEX-ZINC00804768

 MMsINC code: MMs00172079
Type: Neutral
Formula: C15H12ClN3O3S
SMILES:   Clc1ccccc1NC(=O)CCSc1oc(nn1)-c1occc1
InChI:   InChI=1/C15H12ClN3O3S/c16-10-4-1-2-5-11(10)17-13(20)7-9-23-15-19-18-14(22-15)12-6-3-8-21-12/h1-6,8H,7,9H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.798 g/mol  logS: -7.15514  SlogP: 4.1039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00700905  Sterimol/B1: 2.36953  Sterimol/B2: 2.5172  Sterimol/B3: 3.22714
  Sterimol/B4: 6.3513  Sterimol/L: 20.3023 
 
 Surface and Volume Properties
  Accessible surface: 586.876  Positive charged surface: 266.072  Negative charged surface: 320.804  Volume: 293.625
  Hydrophobic surface: 430.842  Hydrophilic surface: 156.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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
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Ions/Tautomers related molecules: no related molecules available.