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CHEMBRIDGE-ZINC04756113

 MMsINC code: MMs00785466
Type: Neutral
Formula: C20H17N5O2S
SMILES:   S1\C(\NC(=O)C1CC(=O)Nc1ccccc1)=N/N=C/c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H17N5O2S/c26-18(23-14-6-2-1-3-7-14)10-17-19(27)24-20(28-17)25-22-12-13-11-21-16-9-5-4-8-15(13)16/h1-9,11-12,17,21H,10H2,(H,23,26)(H,24,25,27)/b22-12+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.455 g/mol  logS: -5.61726  SlogP: 3.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263767  Sterimol/B1: 3.51508  Sterimol/B2: 4.12313  Sterimol/B3: 4.21934
  Sterimol/B4: 5.39682  Sterimol/L: 21.5417 
 
 Surface and Volume Properties
  Accessible surface: 663.998  Positive charged surface: 358.481  Negative charged surface: 299.975  Volume: 354.25
  Hydrophobic surface: 435.159  Hydrophilic surface: 228.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.