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ENAMINE-ZINC06789773

 MMsINC code: MMs01699058
Type: Neutral
Formula: C17H13N3OS
SMILES:   s1c2c(nc1CN(C(=O)c1cc(ccc1)C#N)C)cccc2
InChI:   InChI=1/C17H13N3OS/c1-20(17(21)13-6-4-5-12(9-13)10-18)11-16-19-14-7-2-3-8-15(14)22-16/h2-9H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.377 g/mol  logS: -4.06078  SlogP: 3.70658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773672  Sterimol/B1: 2.40019  Sterimol/B2: 2.9914  Sterimol/B3: 4.42799
  Sterimol/B4: 8.4043  Sterimol/L: 15.3551 
 
 Surface and Volume Properties
  Accessible surface: 536.42  Positive charged surface: 298.232  Negative charged surface: 238.189  Volume: 287
  Hydrophobic surface: 406.61  Hydrophilic surface: 129.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.