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PUBCHEM-ZINC03654278

 MMsINC code: MMs03034944
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1cc2c([nH]c(C(=O)N)c2S(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C16H13ClN2O3S/c1-9-2-5-11(6-3-9)23(21,22)15-12-8-10(17)4-7-13(12)19-14(15)16(18)20/h2-8,19H,1H3,(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -5.25258  SlogP: 3.06142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127731  Sterimol/B1: 2.17888  Sterimol/B2: 5.12704  Sterimol/B3: 5.75566
  Sterimol/B4: 6.96227  Sterimol/L: 14.1422 
 
 Surface and Volume Properties
  Accessible surface: 529.465  Positive charged surface: 243.674  Negative charged surface: 281.997  Volume: 292.875
  Hydrophobic surface: 377.859  Hydrophilic surface: 151.606
 
 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.