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ENAMINE-ZINC03504108

 MMsINC code: MMs01478558
Type: Neutral
Formula: C15H14N4OS
SMILES:   S=C(Nc1ccccc1OC)Nc1cc2n[nH]cc2cc1
InChI:   InChI=1/C15H14N4OS/c1-20-14-5-3-2-4-12(14)18-15(21)17-11-7-6-10-9-16-19-13(10)8-11/h2-9H,1H3,(H,16,19)(H2,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.37 g/mol  logS: -4.80179  SlogP: 3.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281206  Sterimol/B1: 2.50886  Sterimol/B2: 2.5741  Sterimol/B3: 3.42403
  Sterimol/B4: 7.14592  Sterimol/L: 15.7154 
 
 Surface and Volume Properties
  Accessible surface: 527.62  Positive charged surface: 323.459  Negative charged surface: 197.908  Volume: 272.75
  Hydrophobic surface: 343.443  Hydrophilic surface: 184.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.