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ENAMINE-ZINC03035295

 MMsINC code: MMs01289143
Type: Neutral
Formula: C9H10N2S
SMILES:   S(C#N)c1cc(C)c(N)c(c1)C
InChI:   InChI=1/C9H10N2S/c1-6-3-8(12-5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -2.88143  SlogP: 2.45882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291429  Sterimol/B1: 2.51157  Sterimol/B2: 2.51238  Sterimol/B3: 3.41885
  Sterimol/B4: 5.73875  Sterimol/L: 11.4614 
 
 Surface and Volume Properties
  Accessible surface: 370.75  Positive charged surface: 193.848  Negative charged surface: 176.902  Volume: 176.125
  Hydrophobic surface: 252.398  Hydrophilic surface: 118.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.