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IBS-ZINC05562688

 MMsINC code: MMs01956276
Type: Neutral
Formula: C19H23N5OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCOCC1)-n1nc(cc1C)C
InChI:   InChI=1/C19H23N5OS/c1-12-11-13(2)24(22-12)19-20-17(23-7-9-25-10-8-23)16-14-5-3-4-6-15(14)26-18(16)21-19/h11H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -5.55406  SlogP: 3.20918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612479  Sterimol/B1: 3.57951  Sterimol/B2: 3.57959  Sterimol/B3: 4.975
  Sterimol/B4: 6.7803  Sterimol/L: 16.2174 
 
 Surface and Volume Properties
  Accessible surface: 611.567  Positive charged surface: 441.87  Negative charged surface: 165.992  Volume: 353.875
  Hydrophobic surface: 540.709  Hydrophilic surface: 70.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.