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PUBCHEM-ZINC03121891

 MMsINC code: MMs02996597
Type: Neutral
Formula: C21H15ClN2O6S
SMILES:   Clc1ccc(NC(=O)C(S(=O)(=O)c2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc
2)cc1
InChI:   InChI=1/C21H15ClN2O6S/c22-15-8-10-16(11-9-15)23-21(26)20(31(29,30)18-4-2-1-3-5-18)19(25)14-6-12-17(13-7-14)24(27)28/h1-13,20H,(H,23,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=98.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.878 g/mol  logS: -7.14577  SlogP: 3.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16045  Sterimol/B1: 2.89962  Sterimol/B2: 2.91741  Sterimol/B3: 6.08456
  Sterimol/B4: 10.5329  Sterimol/L: 15.9408 
 
 Surface and Volume Properties
  Accessible surface: 654.324  Positive charged surface: 258.172  Negative charged surface: 396.152  Volume: 376.125
  Hydrophobic surface: 488.109  Hydrophilic surface: 166.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02996599
PUBCHEM-ZINC03121891


MMs02996601
PUBCHEM-ZINC03121891


MMs02996600
PUBCHEM-ZINC03121891


MMs02996598
PUBCHEM-ZINC03121891