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PUBCHEM-ZINC01043432

 MMsINC code: MMs02760571
Type: Neutral
Formula: C20H19ClN2O3S
SMILES:   Clc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C20H19ClN2O3S/c1-14(2)15-5-11-18(12-6-15)27(24,25)23-19-4-3-13-22-20(19)26-17-9-7-16(21)8-10-17/h3-14,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.902 g/mol  logS: -6.1212  SlogP: 5.4515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164978  Sterimol/B1: 4.3494  Sterimol/B2: 4.97628  Sterimol/B3: 5.33231
  Sterimol/B4: 6.91636  Sterimol/L: 16.0645 
 
 Surface and Volume Properties
  Accessible surface: 642.127  Positive charged surface: 344.689  Negative charged surface: 297.438  Volume: 359.125
  Hydrophobic surface: 518.846  Hydrophilic surface: 123.281
 
 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.