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PUBCHEM-ZINC01925596

 MMsINC code: MMs02830609
Type: Neutral
Formula: C13H14N2S
SMILES:   S=C(N)\C(=C\c1ccc(cc1)C(C)C)\C#N
InChI:   InChI=1/C13H14N2S/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H2,15,16)/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -5.08753  SlogP: 3.00308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591482  Sterimol/B1: 2.49816  Sterimol/B2: 3.95879  Sterimol/B3: 4.41529
  Sterimol/B4: 4.74659  Sterimol/L: 14.4421 
 
 Surface and Volume Properties
  Accessible surface: 460.267  Positive charged surface: 245.834  Negative charged surface: 214.433  Volume: 234.375
  Hydrophobic surface: 237.058  Hydrophilic surface: 223.209
 
 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.