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ASINEX-ZINC04945548

 MMsINC code: MMs00410564
Type: Neutral
Formula: C19H17N5O2S
SMILES:   S(CC=1NC(=O)c2c(N=1)cccc2)c1nnc(n1CC)-c1ccccc1O
InChI:   InChI=1/C19H17N5O2S/c1-2-24-17(13-8-4-6-10-15(13)25)22-23-19(24)27-11-16-20-14-9-5-3-7-12(14)18(26)21-16/h3-10,25H,2,11H2,1H3,(H,20,21,26)

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Potential Energy
Epot(MMFF94)=68.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.444 g/mol  logS: -6.75236  SlogP: 3.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297698  Sterimol/B1: 2.23832  Sterimol/B2: 2.57092  Sterimol/B3: 4.67487
  Sterimol/B4: 6.68035  Sterimol/L: 19.8436 
 
 Surface and Volume Properties
  Accessible surface: 621.667  Positive charged surface: 363.281  Negative charged surface: 258.386  Volume: 342.75
  Hydrophobic surface: 417.793  Hydrophilic surface: 203.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.