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ENAMINE-ZINC03294772

 MMsINC code: MMs01355244
Type: Neutral
Formula: C9H10N2S
SMILES:   S(C#N)c1cc(CC)c(N)cc1
InChI:   InChI=1/C9H10N2S/c1-2-7-5-8(12-6-10)3-4-9(7)11/h3-5H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -3.23618  SlogP: 2.40435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629306  Sterimol/B1: 2.05747  Sterimol/B2: 3.25338  Sterimol/B3: 3.40666
  Sterimol/B4: 5.17655  Sterimol/L: 12.5086 
 
 Surface and Volume Properties
  Accessible surface: 371.863  Positive charged surface: 199.503  Negative charged surface: 172.36  Volume: 177.5
  Hydrophobic surface: 225.323  Hydrophilic surface: 146.54
 
 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.