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KEYORGANICS-ZINC01391986

 MMsINC code: MMs02100350
Type: Neutral
Formula: C15H12ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)Cc2cc(ccc2[N+](=O)[O-])C(=O)C)cc1
InChI:   InChI=1/C15H12ClNO5S/c1-10(18)11-2-7-15(17(19)20)12(8-11)9-23(21,22)14-5-3-13(16)4-6-14/h2-8H,9H2,1H3

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Potential Energy
Epot(MMFF94)=99.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.782 g/mol  logS: -5.13026  SlogP: 3.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289215  Sterimol/B1: 3.0179  Sterimol/B2: 3.06512  Sterimol/B3: 3.41942
  Sterimol/B4: 7.16424  Sterimol/L: 16.999 
 
 Surface and Volume Properties
  Accessible surface: 539.665  Positive charged surface: 210.748  Negative charged surface: 328.918  Volume: 287.5
  Hydrophobic surface: 392.094  Hydrophilic surface: 147.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.