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KEYORGANICS-ZINC01387385

 MMsINC code: MMs02097172
Type: Neutral
Formula: C16H13ClN2O2S
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H13ClN2O2S/c1-11-2-8-14(9-3-11)22(20,21)15-10-18-19-16(15)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=81.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.811 g/mol  logS: -5.38886  SlogP: 3.87132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222013  Sterimol/B1: 3.25137  Sterimol/B2: 4.83965  Sterimol/B3: 5.25685
  Sterimol/B4: 7.12488  Sterimol/L: 12.1283 
 
 Surface and Volume Properties
  Accessible surface: 511.496  Positive charged surface: 234.048  Negative charged surface: 277.448  Volume: 287.25
  Hydrophobic surface: 375.411  Hydrophilic surface: 136.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.