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ENAMINE-ZINC00948793

MMsINC code: MMs01236530

Type: Neutral
Formula: C20H15N3O2S
SMILES:   s1c2ncnc(NCc3cc4OCOc4cc3)c2cc1-c1ccccc1
InChI:   InChI=1/C20H15N3O2S/c1-2-4-14(5-3-1)18-9-15-19(22-11-23-20(15)26-18)21-10-13-6-7-16-17(8-13)25-12-24-16/h1-9,11H,10,12H2,(H,21,22,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.425 g/mol  logS: -6.77857  SlogP: 4.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455366  Sterimol/B1: 2.51462  Sterimol/B2: 3.49966  Sterimol/B3: 4.07092
  Sterimol/B4: 10.0628  Sterimol/L: 17.4675 
 
 Surface and Volume Properties
  Accessible surface: 617.72  Positive charged surface: 358.952  Negative charged surface: 252.878  Volume: 330
  Hydrophobic surface: 472.872  Hydrophilic surface: 144.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0

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Ions/Tautomers related molecules: no related molecules available.