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PUBCHEM-ZINC06714079

 MMsINC code: MMs03847859
Type: Neutral
Formula: C16H15N3S
SMILES:   s1c2CC(CCc2nc1/C(=C/c1ccncc1)/C#N)C
InChI:   InChI=1/C16H15N3S/c1-11-2-3-14-15(8-11)20-16(19-14)13(10-17)9-12-4-6-18-7-5-12/h4-7,9,11H,2-3,8H2,1H3/b13-9-/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.383 g/mol  logS: -2.90593  SlogP: 3.72702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698036  Sterimol/B1: 2.87876  Sterimol/B2: 3.60694  Sterimol/B3: 4.50655
  Sterimol/B4: 6.82478  Sterimol/L: 12.9456 
 
 Surface and Volume Properties
  Accessible surface: 491.941  Positive charged surface: 324.653  Negative charged surface: 167.288  Volume: 273.5
  Hydrophobic surface: 376.907  Hydrophilic surface: 115.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.