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PUBCHEM-ZINC00056259

 MMsINC code: MMs02630677
Type: Neutral
Formula: C12H8ClNO3S
SMILES:   Clc1c2-c3c(S(=O)(=O)Nc2ccc1O)cccc3
InChI:   InChI=1/C12H8ClNO3S/c13-12-9(15)6-5-8-11(12)7-3-1-2-4-10(7)18(16,17)14-8/h1-6,14-15H

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Potential Energy
Epot(MMFF94)=140.92 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: 0.0361268  Sterimol/B1: 2.1045  Sterimol/B2: 2.98692  Sterimol/B3: 3.85552
  Sterimol/B4: 6.89984  Sterimol/L: 12.0635 
 
 Surface and Volume Properties
  Accessible surface: 423.086  Positive charged surface: 172.375  Negative charged surface: 240.855  Volume: 219.625
  Hydrophobic surface: 281.557  Hydrophilic surface: 141.529
 
 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.