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CHEMBRIDGE-ZINC02953873

 MMsINC code: MMs00743310
Type: Neutral
Formula: C21H15ClN2O2S
SMILES:   Clc1cc(C(=O)Nc2ccc(cc2)-c2sc3c(n2)cccc3)c(OC)cc1
InChI:   InChI=1/C21H15ClN2O2S/c1-26-18-11-8-14(22)12-16(18)20(25)23-15-9-6-13(7-10-15)21-24-17-4-2-3-5-19(17)27-21/h2-12H,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.882 g/mol  logS: -7.51031  SlogP: 5.8776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115318  Sterimol/B1: 2.28322  Sterimol/B2: 2.39974  Sterimol/B3: 3.66632
  Sterimol/B4: 8.3607  Sterimol/L: 20.4205 
 
 Surface and Volume Properties
  Accessible surface: 650.132  Positive charged surface: 341.495  Negative charged surface: 308.637  Volume: 352.875
  Hydrophobic surface: 587.97  Hydrophilic surface: 62.162
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.