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PUBCHEM-ZINC06234397

 MMsINC code: MMs03627921
Type: Neutral
Formula: C16H15N3S
SMILES:   S(\C(=N/c1ccccc1)\NC#N)Cc1cc(ccc1)C
InChI:   InChI=1/C16H15N3S/c1-13-6-5-7-14(10-13)11-20-16(18-12-17)19-15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.383 g/mol  logS: -5.40473  SlogP: 4.253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806842  Sterimol/B1: 2.96155  Sterimol/B2: 4.0467  Sterimol/B3: 4.61172
  Sterimol/B4: 6.52859  Sterimol/L: 16.387 
 
 Surface and Volume Properties
  Accessible surface: 548.475  Positive charged surface: 304.052  Negative charged surface: 244.423  Volume: 282.5
  Hydrophobic surface: 422.857  Hydrophilic surface: 125.618
 
 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.