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OAKWOOD-ZINC04290446

 MMsINC code: MMs02551051
Type: Neutral
Formula: C11H12N2S2
SMILES:   S(\C(\SC)=N/C#N)c1c(cccc1C)C
InChI:   InChI=1/C11H12N2S2/c1-8-5-4-6-9(2)10(8)15-11(14-3)13-7-12/h4-6H,1-3H3/b13-11+

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Potential Energy
Epot(MMFF94)=39.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.363 g/mol  logS: -4.69047  SlogP: 3.59562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250661  Sterimol/B1: 2.28055  Sterimol/B2: 2.81517  Sterimol/B3: 6.32226
  Sterimol/B4: 7.27263  Sterimol/L: 12.4701 
 
 Surface and Volume Properties
  Accessible surface: 441.913  Positive charged surface: 228.857  Negative charged surface: 213.056  Volume: 226.375
  Hydrophobic surface: 313.478  Hydrophilic surface: 128.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.