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KEYORGANICS-ZINC00166160

 MMsINC code: MMs02092684
Type: Neutral
Formula: C14H12ClNO4S
SMILES:   Clc1ccccc1S(=O)(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C14H12ClNO4S/c15-11-8-4-5-9-12(11)21(19,20)16-13(14(17)18)10-6-2-1-3-7-10/h1-9,13,16H,(H,17,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.772 g/mol  logS: -3.72089  SlogP: 2.5397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243965  Sterimol/B1: 2.3027  Sterimol/B2: 3.50915  Sterimol/B3: 4.70356
  Sterimol/B4: 7.20293  Sterimol/L: 11.7285 
 
 Surface and Volume Properties
  Accessible surface: 498.395  Positive charged surface: 229.932  Negative charged surface: 268.462  Volume: 267.875
  Hydrophobic surface: 354.586  Hydrophilic surface: 143.809
 
 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


MMs02092685
KEYORGANICS-ZINC00166160