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CHEMBRIDGE-ZINC00470871

 MMsINC code: MMs00626802
Type: Neutral
Formula: C15H12ClN3S
SMILES:   Clc1ccc(cc1)CSc1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C15H12ClN3S/c16-13-8-6-11(7-9-13)10-20-15-17-14(18-19-15)12-4-2-1-3-5-12/h1-9H,10H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.801 g/mol  logS: -6.79437  SlogP: 4.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439246  Sterimol/B1: 3.05555  Sterimol/B2: 3.6183  Sterimol/B3: 3.61894
  Sterimol/B4: 6.69853  Sterimol/L: 18.1522 
 
 Surface and Volume Properties
  Accessible surface: 545.574  Positive charged surface: 259.255  Negative charged surface: 286.32  Volume: 275.625
  Hydrophobic surface: 428.451  Hydrophilic surface: 117.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.