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CHEMBLOCK-ZINC00050729

 MMsINC code: MMs00488913
Type: Neutral
Formula: C12H16ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(C)C)C(OC)=O)cc1
InChI:   InChI=1/C12H16ClNO4S/c1-8(2)11(12(15)18-3)14-19(16,17)10-6-4-9(13)5-7-10/h4-8,11,14H,1-3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.782 g/mol  logS: -3.09607  SlogP: 1.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212551  Sterimol/B1: 3.11209  Sterimol/B2: 3.1442  Sterimol/B3: 4.5783
  Sterimol/B4: 6.51183  Sterimol/L: 12.9982 
 
 Surface and Volume Properties
  Accessible surface: 504.988  Positive charged surface: 263.506  Negative charged surface: 241.482  Volume: 262.5
  Hydrophobic surface: 373.009  Hydrophilic surface: 131.979
 
 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.