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IBS-ZINC00538856

 MMsINC code: MMs01750222
Type: Neutral
Formula: C15H12ClN3OS
SMILES:   Clc1ccc(NC=2S\C(=C\c3n(ccc3)C)\C(=O)N=2)cc1
InChI:   InChI=1/C15H12ClN3OS/c1-19-8-2-3-12(19)9-13-14(20)18-15(21-13)17-11-6-4-10(16)5-7-11/h2-9H,1H3,(H,17,18,20)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.8 g/mol  logS: -4.23373  SlogP: 4.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746846  Sterimol/B1: 2.24485  Sterimol/B2: 4.36028  Sterimol/B3: 5.20812
  Sterimol/B4: 5.60047  Sterimol/L: 15.989 
 
 Surface and Volume Properties
  Accessible surface: 532.982  Positive charged surface: 261.519  Negative charged surface: 271.464  Volume: 278.75
  Hydrophobic surface: 410.038  Hydrophilic surface: 122.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.