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PUBCHEM-ZINC00021053

 MMsINC code: MMs02626818
Type: Neutral
Formula: C16H22ClNO3S
SMILES:   Clc1ccc(NC(=S)OC(CC)C)cc1C(OC(C)(C)C)=O
InChI:   InChI=1/C16H22ClNO3S/c1-6-10(2)20-15(22)18-11-7-8-13(17)12(9-11)14(19)21-16(3,4)5/h7-10H,6H2,1-5H3,(H,18,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=111.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.875 g/mol  logS: -5.85259  SlogP: 4.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925452  Sterimol/B1: 2.09884  Sterimol/B2: 3.03123  Sterimol/B3: 5.35656
  Sterimol/B4: 8.70735  Sterimol/L: 14.3221 
 
 Surface and Volume Properties
  Accessible surface: 605.459  Positive charged surface: 362.817  Negative charged surface: 242.641  Volume: 320.875
  Hydrophobic surface: 438.581  Hydrophilic surface: 166.878
 
 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.