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ENAMINE-ZINC01473887

 MMsINC code: MMs01241835
Type: Neutral
Formula: C14H18N2O2S2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(OCC(C)C)=O
InChI:   InChI=1/C14H18N2O2S2/c1-8(2)7-18-13(17)11-9(3)15-14(19)16-12(11)10-5-4-6-20-10/h4-6,8,12H,7H2,1-3H3,(H2,15,16,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=37.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.442 g/mol  logS: -4.27162  SlogP: 2.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108996  Sterimol/B1: 2.09136  Sterimol/B2: 2.89571  Sterimol/B3: 4.33451
  Sterimol/B4: 8.17228  Sterimol/L: 14.7826 
 
 Surface and Volume Properties
  Accessible surface: 511.312  Positive charged surface: 284.633  Negative charged surface: 226.68  Volume: 286.5
  Hydrophobic surface: 344.137  Hydrophilic surface: 167.175
 
 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.