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PUBCHEM-ZINC06145241

 MMsINC code: MMs03562472
Type: Neutral
Formula: C12H14ClNO3S
SMILES:   Clc1ccc(SCCC(=O)NCC(OC)=O)cc1
InChI:   InChI=1/C12H14ClNO3S/c1-17-12(16)8-14-11(15)6-7-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=37.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.767 g/mol  logS: -3.60323  SlogP: 2.1114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00877041  Sterimol/B1: 2.37574  Sterimol/B2: 2.37591  Sterimol/B3: 3.89363
  Sterimol/B4: 4.00216  Sterimol/L: 19.4562 
 
 Surface and Volume Properties
  Accessible surface: 534.221  Positive charged surface: 305.986  Negative charged surface: 228.235  Volume: 256.125
  Hydrophobic surface: 401.184  Hydrophilic surface: 133.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.