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ENAMINE-ZINC03492496

 MMsINC code: MMs01472101
Type: Neutral
Formula: C13H18N2O2S2
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)C(=S)N(C)C
InChI:   InChI=1/C13H18N2O2S2/c1-4-17-11-7-5-10(6-8-11)14-12(16)9-19-13(18)15(2)3/h5-8H,4,9H2,1-3H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=81.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.431 g/mol  logS: -4.55088  SlogP: 2.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144695  Sterimol/B1: 2.73123  Sterimol/B2: 3.00003  Sterimol/B3: 3.0657
  Sterimol/B4: 5.0499  Sterimol/L: 19.6256 
 
 Surface and Volume Properties
  Accessible surface: 559.916  Positive charged surface: 379.043  Negative charged surface: 180.873  Volume: 280.625
  Hydrophobic surface: 402.016  Hydrophilic surface: 157.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.