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ENAMINE-ZINC02650214

 MMsINC code: MMs01274914
Type: Neutral
Formula: C14H18N2O2S2
SMILES:   s1cccc1C1NC(=S)N(CC)C(C)=C1C(OCC)=O
InChI:   InChI=1/C14H18N2O2S2/c1-4-16-9(3)11(13(17)18-5-2)12(15-14(16)19)10-7-6-8-20-10/h6-8,12H,4-5H2,1-3H3,(H,15,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.442 g/mol  logS: -4.32624  SlogP: 2.9318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123661  Sterimol/B1: 2.79896  Sterimol/B2: 4.44919  Sterimol/B3: 5.00856
  Sterimol/B4: 5.09615  Sterimol/L: 13.5118 
 
 Surface and Volume Properties
  Accessible surface: 512.005  Positive charged surface: 295.409  Negative charged surface: 216.596  Volume: 285.5
  Hydrophobic surface: 365.294  Hydrophilic surface: 146.711
 
 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.