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ENAMINE-ZINC02639946

 MMsINC code: MMs01268431
Type: Neutral
Formula: C11H9N3S3
SMILES:   S1C(=S)N(N=C1SC(C#N)C)c1ccccc1
InChI:   InChI=1/C11H9N3S3/c1-8(7-12)16-10-13-14(11(15)17-10)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=63.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.412 g/mol  logS: -5.66333  SlogP: 3.44098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722922  Sterimol/B1: 2.77721  Sterimol/B2: 3.22082  Sterimol/B3: 3.77008
  Sterimol/B4: 6.6593  Sterimol/L: 13.9677 
 
 Surface and Volume Properties
  Accessible surface: 475.109  Positive charged surface: 186.055  Negative charged surface: 289.054  Volume: 243.25
  Hydrophobic surface: 221.488  Hydrophilic surface: 253.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.