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PUBCHEM-ZINC06581567

 MMsINC code: MMs03807690
Type: Neutral
Formula: C19H17ClN2O3S
SMILES:   Clc1cc2c([nH]c(C(=O)NC3CCC3)c2S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C19H17ClN2O3S/c20-12-9-10-16-15(11-12)18(26(24,25)14-7-2-1-3-8-14)17(22-16)19(23)21-13-5-4-6-13/h1-3,7-11,13,22H,4-6H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.875 g/mol  logS: -5.42682  SlogP: 3.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100367  Sterimol/B1: 2.30949  Sterimol/B2: 2.31022  Sterimol/B3: 5.42818
  Sterimol/B4: 10.5579  Sterimol/L: 15.5643 
 
 Surface and Volume Properties
  Accessible surface: 603.151  Positive charged surface: 168.233  Negative charged surface: 262.365  Volume: 339.25
  Hydrophobic surface: 515.842  Hydrophilic surface: 87.309
 
 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.