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CHEMDIV-ZINC00314881

 MMsINC code: MMs00849394
Type: Neutral
Formula: C15H14ClNO4S
SMILES:   Clc1ccc(cc1)CC(NS(=O)(=O)c1ccccc1)C(O)=O
InChI:   InChI=1/C15H14ClNO4S/c16-12-8-6-11(7-9-12)10-14(15(18)19)17-22(20,21)13-4-2-1-3-5-13/h1-9,14,17H,10H2,(H,18,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=37.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.799 g/mol  logS: -3.78236  SlogP: 2.31417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139519  Sterimol/B1: 3.12642  Sterimol/B2: 4.27209  Sterimol/B3: 4.53091
  Sterimol/B4: 4.95133  Sterimol/L: 15.6067 
 
 Surface and Volume Properties
  Accessible surface: 523.245  Positive charged surface: 237.402  Negative charged surface: 285.843  Volume: 290.5
  Hydrophobic surface: 391.35  Hydrophilic surface: 131.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00849395
CHEMDIV-ZINC00314881