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CHEMBRIDGE-ZINC01201041

 MMsINC code: MMs00686679
Type: Neutral
Formula: C16H14Cl2N2O2S
SMILES:   Clc1cccc(Cl)c1C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C16H14Cl2N2O2S/c17-9-5-3-6-10(18)13(9)15(22)20-16-12(14(19)21)8-4-1-2-7-11(8)23-16/h3,5-6H,1-2,4,7H2,(H2,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.272 g/mol  logS: -6.12939  SlogP: 4.28484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753984  Sterimol/B1: 4.03141  Sterimol/B2: 4.61041  Sterimol/B3: 4.80818
  Sterimol/B4: 5.36103  Sterimol/L: 16.1452 
 
 Surface and Volume Properties
  Accessible surface: 569.607  Positive charged surface: 285.885  Negative charged surface: 283.722  Volume: 307.125
  Hydrophobic surface: 452.872  Hydrophilic surface: 116.735
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.