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CHEMBRIDGE-ZINC02849038

 MMsINC code: MMs00726646
Type: Neutral
Formula: C18H17N5OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nnc(n1-c1ccccc1)N
InChI:   InChI=1/C18H17N5OS/c19-17-20-21-18(23(17)14-7-2-1-3-8-14)25-12-16(24)22-11-10-13-6-4-5-9-15(13)22/h1-9H,10-12H2,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -5.72132  SlogP: 2.53087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296476  Sterimol/B1: 2.48373  Sterimol/B2: 3.37002  Sterimol/B3: 3.46053
  Sterimol/B4: 7.24909  Sterimol/L: 16.7069 
 
 Surface and Volume Properties
  Accessible surface: 594.683  Positive charged surface: 346.448  Negative charged surface: 248.234  Volume: 325
  Hydrophobic surface: 422.673  Hydrophilic surface: 172.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.