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PUBCHEM-ZINC00021051

 MMsINC code: MMs02626816
Type: Neutral
Formula: C15H20ClNO3S
SMILES:   Clc1ccc(NC(=S)OC(CC)C)cc1C(OC(C)C)=O
InChI:   InChI=1/C15H20ClNO3S/c1-5-10(4)20-15(21)17-11-6-7-13(16)12(8-11)14(18)19-9(2)3/h6-10H,5H2,1-4H3,(H,17,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=93.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.848 g/mol  logS: -5.52538  SlogP: 4.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103782  Sterimol/B1: 2.10017  Sterimol/B2: 3.1987  Sterimol/B3: 5.37916
  Sterimol/B4: 8.47143  Sterimol/L: 13.4385 
 
 Surface and Volume Properties
  Accessible surface: 588.955  Positive charged surface: 351.575  Negative charged surface: 237.38  Volume: 306.5
  Hydrophobic surface: 421.033  Hydrophilic surface: 167.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.