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ENAMINE-ZINC03228724

 MMsINC code: MMs01317809
Type: Neutral
Formula: C13H9N3O2S
SMILES:   s1ccnc1NC(=O)C1=CC(=O)Nc2c1cccc2
InChI:   InChI=1/C13H9N3O2S/c17-11-7-9(8-3-1-2-4-10(8)15-11)12(18)16-13-14-5-6-19-13/h1-7H,(H,15,17)(H,14,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.3 g/mol  logS: -3.69258  SlogP: 2.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000668363  Sterimol/B1: 2.19767  Sterimol/B2: 2.23032  Sterimol/B3: 2.56238
  Sterimol/B4: 7.88523  Sterimol/L: 14.4755 
 
 Surface and Volume Properties
  Accessible surface: 452.572  Positive charged surface: 236.147  Negative charged surface: 216.425  Volume: 233.875
  Hydrophobic surface: 319.079  Hydrophilic surface: 133.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.