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IFLAB-ZINC04376821

 MMsINC code: MMs02050465
Type: Neutral
Formula: C17H14N4OS
SMILES:   S(Cc1ccccc1C)c1n2N=C(C=Cc2nn1)c1occc1
InChI:   InChI=1/C17H14N4OS/c1-12-5-2-3-6-13(12)11-23-17-19-18-16-9-8-14(20-21(16)17)15-7-4-10-22-15/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -6.2599  SlogP: 4.01742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705615  Sterimol/B1: 2.20551  Sterimol/B2: 4.99231  Sterimol/B3: 5.74901
  Sterimol/B4: 6.16606  Sterimol/L: 17.0276 
 
 Surface and Volume Properties
  Accessible surface: 568.254  Positive charged surface: 282.448  Negative charged surface: 285.807  Volume: 298.125
  Hydrophobic surface: 465.368  Hydrophilic surface: 102.886
 
 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.