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KEYORGANICS-ZINC00153379

 MMsINC code: MMs02092611
Type: Neutral
Formula: C15H14ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(OC)=O)c2ccccc2)cc1
InChI:   InChI=1/C15H14ClNO4S/c1-21-15(18)14(11-5-3-2-4-6-11)17-22(19,20)13-9-7-12(16)8-10-13/h2-10,14,17H,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=47.6768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.799 g/mol  logS: -4.13322  SlogP: 2.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247639  Sterimol/B1: 2.47002  Sterimol/B2: 3.15526  Sterimol/B3: 5.6598
  Sterimol/B4: 8.51258  Sterimol/L: 13.5488 
 
 Surface and Volume Properties
  Accessible surface: 548.422  Positive charged surface: 272.014  Negative charged surface: 276.408  Volume: 289
  Hydrophobic surface: 454.726  Hydrophilic surface: 93.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.