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ENAMINE-ZINC05657805

 MMsINC code: MMs01631138
Type: Neutral
Formula: C14H12N4S
SMILES:   S=C(Nc1cc2[nH]ncc2cc1)Nc1ccccc1
InChI:   InChI=1/C14H12N4S/c19-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-15-18-13(10)8-12/h1-9H,(H,15,18)(H2,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -4.75141  SlogP: 3.3718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238386  Sterimol/B1: 2.46912  Sterimol/B2: 3.09899  Sterimol/B3: 3.26955
  Sterimol/B4: 5.34656  Sterimol/L: 15.4708 
 
 Surface and Volume Properties
  Accessible surface: 480.15  Positive charged surface: 278.875  Negative charged surface: 196.462  Volume: 247.125
  Hydrophobic surface: 335.213  Hydrophilic surface: 144.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.