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IBS-ZINC05151294

 MMsINC code: MMs01924771
Type: Neutral
Formula: C18H12ClN3O2S
SMILES:   Clc1ccccc1NC(=O)CSc1ncnc2c1oc1c2cccc1
InChI:   InChI=1/C18H12ClN3O2S/c19-12-6-2-3-7-13(12)22-15(23)9-25-18-17-16(20-10-21-18)11-5-1-4-8-14(11)24-17/h1-8,10H,9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.832 g/mol  logS: -7.61193  SlogP: 4.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00827183  Sterimol/B1: 2.80226  Sterimol/B2: 2.99713  Sterimol/B3: 4.12717
  Sterimol/B4: 5.81961  Sterimol/L: 19.7222 
 
 Surface and Volume Properties
  Accessible surface: 607.13  Positive charged surface: 318.433  Negative charged surface: 282.853  Volume: 317.625
  Hydrophobic surface: 462.184  Hydrophilic surface: 144.946
 
 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.