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ENAMINE-ZINC03069797

 MMsINC code: MMs01289563
Type: Neutral
Formula: C10H8N2O2S2
SMILES:   s1c(C(OCC)=O)c(C)c(C#N)c1SC#N
InChI:   InChI=1/C10H8N2O2S2/c1-3-14-9(13)8-6(2)7(4-11)10(16-8)15-5-12/h3H2,1-2H3

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Potential Energy
Epot(MMFF94)=36.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.318 g/mol  logS: -4.17788  SlogP: 2.67809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215626  Sterimol/B1: 2.37583  Sterimol/B2: 2.51263  Sterimol/B3: 5.2065
  Sterimol/B4: 5.98056  Sterimol/L: 13.8009 
 
 Surface and Volume Properties
  Accessible surface: 460.381  Positive charged surface: 225.825  Negative charged surface: 234.556  Volume: 219.875
  Hydrophobic surface: 262.153  Hydrophilic surface: 198.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.