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CHEMBRIDGE-ZINC00189877

 MMsINC code: MMs00594295
Type: Neutral
Formula: C16H13ClN2S
SMILES:   Clc1ccc(Sc2c(n[nH]c2C)-c2ccccc2)cc1
InChI:   InChI=1/C16H13ClN2S/c1-11-16(20-14-9-7-13(17)8-10-14)15(19-18-11)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.813 g/mol  logS: -6.10904  SlogP: 5.18972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249644  Sterimol/B1: 2.42071  Sterimol/B2: 3.23805  Sterimol/B3: 4.69034
  Sterimol/B4: 8.92899  Sterimol/L: 12.0967 
 
 Surface and Volume Properties
  Accessible surface: 517.427  Positive charged surface: 251.204  Negative charged surface: 266.223  Volume: 278.75
  Hydrophobic surface: 456.06  Hydrophilic surface: 61.367
 
 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.