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KEYORGANICS-ZINC01401931

 MMsINC code: MMs02107064
Type: Neutral
Formula: C10H8N2S
SMILES:   S=C(N)\C(=C\c1ccccc1)\C#N
InChI:   InChI=1/C10H8N2S/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H2,12,13)/b9-6+

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Potential Energy
Epot(MMFF94)=56.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -3.58317  SlogP: 1.87968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246376  Sterimol/B1: 2.87819  Sterimol/B2: 2.99449  Sterimol/B3: 3.82273
  Sterimol/B4: 4.8452  Sterimol/L: 12.1717 
 
 Surface and Volume Properties
  Accessible surface: 384.063  Positive charged surface: 176.917  Negative charged surface: 207.146  Volume: 181.75
  Hydrophobic surface: 201.155  Hydrophilic surface: 182.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.