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ENAMINE-ZINC05520944

 MMsINC code: MMs01619724
Type: Neutral
Formula: C14H10N4S
SMILES:   s1c2c(nc1Cn1nnc3c1cccc3)cccc2
InChI:   InChI=1/C14H10N4S/c1-3-7-12-10(5-1)16-17-18(12)9-14-15-11-6-2-4-8-13(11)19-14/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.328 g/mol  logS: -3.3355  SlogP: 3.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100017  Sterimol/B1: 2.95232  Sterimol/B2: 3.08066  Sterimol/B3: 4.67867
  Sterimol/B4: 5.44619  Sterimol/L: 14.1257 
 
 Surface and Volume Properties
  Accessible surface: 472.175  Positive charged surface: 231.498  Negative charged surface: 240.677  Volume: 243
  Hydrophobic surface: 382.666  Hydrophilic surface: 89.509
 
 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.