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ENAMINE-ZINC03280064

 MMsINC code: MMs01347439
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1cccc1C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C15H13N3OS/c1-11-10-14(16-15(19)13-8-5-9-20-13)18(17-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -3.9401  SlogP: 3.49452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281519  Sterimol/B1: 2.17463  Sterimol/B2: 2.66664  Sterimol/B3: 2.84265
  Sterimol/B4: 10.161  Sterimol/L: 13.8281 
 
 Surface and Volume Properties
  Accessible surface: 508.978  Positive charged surface: 245.228  Negative charged surface: 263.75  Volume: 264.875
  Hydrophobic surface: 464.798  Hydrophilic surface: 44.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.