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ENAMINE-ZINC04601728

 MMsINC code: MMs01550406
Type: Neutral
Formula: C15H13N5S
SMILES:   S(CCCC#N)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C15H13N5S/c16-8-4-5-9-21-15-13-10-19-20(14(13)17-11-18-15)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.37 g/mol  logS: -4.84655  SlogP: 3.21138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143349  Sterimol/B1: 2.56042  Sterimol/B2: 2.6923  Sterimol/B3: 3.88729
  Sterimol/B4: 4.90974  Sterimol/L: 19.4803 
 
 Surface and Volume Properties
  Accessible surface: 546.731  Positive charged surface: 340.718  Negative charged surface: 199.99  Volume: 278.5
  Hydrophobic surface: 372.994  Hydrophilic surface: 173.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.