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PUBCHEM-ZINC05885597

 MMsINC code: MMs03428783
Type: Neutral
Formula: C15H17ClN2OS
SMILES:   ClC=1C(=O)NC(SC(CC)C)=NC=1Cc1ccccc1
InChI:   InChI=1/C15H17ClN2OS/c1-3-10(2)20-15-17-12(13(16)14(19)18-15)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.833 g/mol  logS: -5.52963  SlogP: 3.80587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094212  Sterimol/B1: 3.24897  Sterimol/B2: 3.6578  Sterimol/B3: 4.6721
  Sterimol/B4: 6.57111  Sterimol/L: 14.475 
 
 Surface and Volume Properties
  Accessible surface: 513.328  Positive charged surface: 288.704  Negative charged surface: 224.624  Volume: 286.5
  Hydrophobic surface: 375.422  Hydrophilic surface: 137.906
 
 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.