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PUBCHEM-ZINC02512887

 MMsINC code: MMs02891280
Type: Neutral
Formula: C15H13ClN2O4S
SMILES:   Clc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2cc3CCCc3cc2)cc1
InChI:   InChI=1/C15H13ClN2O4S/c16-12-5-7-15(14(9-12)18(19)20)23(21,22)17-13-6-4-10-2-1-3-11(10)8-13/h4-9,17H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.798 g/mol  logS: -5.93226  SlogP: 3.53764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257889  Sterimol/B1: 2.88753  Sterimol/B2: 3.0809  Sterimol/B3: 6.15792
  Sterimol/B4: 7.51855  Sterimol/L: 12.6268 
 
 Surface and Volume Properties
  Accessible surface: 524.43  Positive charged surface: 238.021  Negative charged surface: 286.409  Volume: 285.875
  Hydrophobic surface: 400.039  Hydrophilic surface: 124.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.