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PUBCHEM-ZINC03015240

 MMsINC code: MMs02979940
Type: Neutral
Formula: C21H19ClN2O6S2
SMILES:   Clc1ccc(S(=O)(=O)c2c(C)c(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3)c(
cc2C)C)cc1
InChI:   InChI=1/C21H19ClN2O6S2/c1-13-11-14(2)21(32(29,30)23-17-5-4-6-18(12-17)24(25)26)15(3)20(13)31(27,28)19-9-7-16(22)8-10-19/h4-12,23H,1-3H3

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Potential Energy
Epot(MMFF94)=158.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.976 g/mol  logS: -7.0172  SlogP: 4.80706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296898  Sterimol/B1: 2.40808  Sterimol/B2: 2.63001  Sterimol/B3: 7.08669
  Sterimol/B4: 8.64041  Sterimol/L: 13.5858 
 
 Surface and Volume Properties
  Accessible surface: 646.526  Positive charged surface: 254.451  Negative charged surface: 392.075  Volume: 400.25
  Hydrophobic surface: 459.691  Hydrophilic surface: 186.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.