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ENAMINE-ZINC03223839

 MMsINC code: MMs01314977
Type: Neutral
Formula: C18H14N4S
SMILES:   s1cc(nc1C)-c1ccc(-n2nncc2-c2ccccc2)cc1
InChI:   InChI=1/C18H14N4S/c1-13-20-17(12-23-13)14-7-9-16(10-8-14)22-18(11-19-21-22)15-5-3-2-4-6-15/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.404 g/mol  logS: -4.71133  SlogP: 4.36622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438481  Sterimol/B1: 2.47656  Sterimol/B2: 3.87233  Sterimol/B3: 5.27576
  Sterimol/B4: 5.3735  Sterimol/L: 16.1536 
 
 Surface and Volume Properties
  Accessible surface: 551.576  Positive charged surface: 274.037  Negative charged surface: 277.539  Volume: 300.625
  Hydrophobic surface: 491.782  Hydrophilic surface: 59.794
 
 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.