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CHEMBRIDGE-ZINC01893994

 MMsINC code: MMs00699626
Type: Neutral
Formula: C21H15ClN2S
SMILES:   Clc1ccc(Sc2c(n[nH]c2-c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C21H15ClN2S/c22-17-11-13-18(14-12-17)25-21-19(15-7-3-1-4-8-15)23-24-20(21)16-9-5-2-6-10-16/h1-14H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.884 g/mol  logS: -8.19083  SlogP: 6.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146007  Sterimol/B1: 3.60047  Sterimol/B2: 4.20956  Sterimol/B3: 4.65998
  Sterimol/B4: 8.06388  Sterimol/L: 15.3684 
 
 Surface and Volume Properties
  Accessible surface: 596.084  Positive charged surface: 279.871  Negative charged surface: 316.213  Volume: 337.875
  Hydrophobic surface: 540.71  Hydrophilic surface: 55.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.