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CHEMDIV-ZINC02477853

 MMsINC code: MMs00879900
Type: Neutral
Formula: C12H8ClNO3S
SMILES:   Clc1cc2-c3cc(O)ccc3NS(=O)(=O)c2cc1
InChI:   InChI=1/C12H8ClNO3S/c13-7-1-4-12-10(5-7)9-6-8(15)2-3-11(9)14-18(12,16)17/h1-6,14-15H

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Potential Energy
Epot(MMFF94)=41.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.719 g/mol  logS: -4.19994  SlogP: 2.8268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285538  Sterimol/B1: 2.43242  Sterimol/B2: 3.40884  Sterimol/B3: 4.89076
  Sterimol/B4: 5.62426  Sterimol/L: 12.0968 
 
 Surface and Volume Properties
  Accessible surface: 434.034  Positive charged surface: 166.429  Negative charged surface: 257.635  Volume: 219.875
  Hydrophobic surface: 287.475  Hydrophilic surface: 146.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.