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PUBCHEM-ZINC05974649

 MMsINC code: MMs03470374
Type: Neutral
Formula: C17H12ClN3O2S
SMILES:   Clc1cc2c([nH]c(-n3ccnc3)c2S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C17H12ClN3O2S/c18-12-6-7-15-14(10-12)16(17(20-15)21-9-8-19-11-21)24(22,23)13-4-2-1-3-5-13/h1-11,20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.821 g/mol  logS: -5.00697  SlogP: 3.8398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163892  Sterimol/B1: 2.32074  Sterimol/B2: 3.09655  Sterimol/B3: 5.26114
  Sterimol/B4: 8.25727  Sterimol/L: 13.0827 
 
 Surface and Volume Properties
  Accessible surface: 536.228  Positive charged surface: 256.866  Negative charged surface: 274.745  Volume: 304.375
  Hydrophobic surface: 442.141  Hydrophilic surface: 94.087
 
 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.