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PUBCHEM-ZINC05769203

 MMsINC code: MMs03381153
Type: Neutral
Formula: C13H10ClNO3S
SMILES:   Clc1cc([N+](=O)[O-])c(S(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C13H10ClNO3S/c14-11-6-7-13(12(8-11)15(16)17)19(18)9-10-4-2-1-3-5-10/h1-8H,9H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.746 g/mol  logS: -4.96747  SlogP: 3.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028485  Sterimol/B1: 2.85919  Sterimol/B2: 3.22424  Sterimol/B3: 3.94763
  Sterimol/B4: 5.05545  Sterimol/L: 15.7014 
 
 Surface and Volume Properties
  Accessible surface: 477.226  Positive charged surface: 199.176  Negative charged surface: 278.05  Volume: 246.125
  Hydrophobic surface: 383.296  Hydrophilic surface: 93.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.