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PUBCHEM-ZINC06363351

 MMsINC code: MMs03687565
Type: Neutral
Formula: C15H21ClN2O2S
SMILES:   Clc1ccc(SCC(NC(=O)C)C(=O)NC(C)(C)C)cc1
InChI:   InChI=1/C15H21ClN2O2S/c1-10(19)17-13(14(20)18-15(2,3)4)9-21-12-7-5-11(16)6-8-12/h5-8,13H,9H2,1-4H3,(H,17,19)(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=77.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.864 g/mol  logS: -4.4747  SlogP: 2.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975666  Sterimol/B1: 2.04677  Sterimol/B2: 2.6011  Sterimol/B3: 4.37409
  Sterimol/B4: 9.16331  Sterimol/L: 15.7704 
 
 Surface and Volume Properties
  Accessible surface: 581.85  Positive charged surface: 323.306  Negative charged surface: 258.544  Volume: 308.5
  Hydrophobic surface: 446.045  Hydrophilic surface: 135.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.