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KEYORGANICS-ZINC02243971

 MMsINC code: MMs02109984
Type: Neutral
Formula: C15H13Cl2NO4S
SMILES:   Clc1ccccc1S(=O)(=O)NC(Cc1ccc(Cl)cc1)C(O)=O
InChI:   InChI=1/C15H13Cl2NO4S/c16-11-7-5-10(6-8-11)9-13(15(19)20)18-23(21,22)14-4-2-1-3-12(14)17/h1-8,13,18H,9H2,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=40.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.244 g/mol  logS: -4.51665  SlogP: 2.96757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325869  Sterimol/B1: 2.13958  Sterimol/B2: 2.78898  Sterimol/B3: 5.79145
  Sterimol/B4: 7.64906  Sterimol/L: 12.4442 
 
 Surface and Volume Properties
  Accessible surface: 495.92  Positive charged surface: 218.812  Negative charged surface: 277.108  Volume: 302.625
  Hydrophobic surface: 347.374  Hydrophilic surface: 148.546
 
 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


MMs02109985
KEYORGANICS-ZINC02243971