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APOLLO-ZINC00153670

 MMsINC code: MMs00044072
Type: Neutral
Formula: C13H8ClNO3S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])C=O)cc1
InChI:   InChI=1/C13H8ClNO3S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-8H

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Potential Energy
Epot(MMFF94)=79.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.73 g/mol  logS: -5.76077  SlogP: 4.2119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0942582  Sterimol/B1: 2.44161  Sterimol/B2: 4.67384  Sterimol/B3: 4.89044
  Sterimol/B4: 5.60632  Sterimol/L: 14.1375 
 
 Surface and Volume Properties
  Accessible surface: 474.84  Positive charged surface: 182.02  Negative charged surface: 292.82  Volume: 242.5
  Hydrophobic surface: 314.781  Hydrophilic surface: 160.059
 
 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.