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ASINEX-ZINC00779508

 MMsINC code: MMs00159355
Type: Neutral
Formula: C19H22N4O2S
SMILES:   s1c2c(ncnc2NCC2OCCC2)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H22N4O2S/c1-19(2)7-14-11(9-25-19)6-13-15-16(26-18(13)23-14)17(22-10-21-15)20-8-12-4-3-5-24-12/h6,10,12H,3-5,7-9H2,1-2H3,(H,20,21,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=80.1467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -5.02016  SlogP: 3.94807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227044  Sterimol/B1: 2.14608  Sterimol/B2: 4.10782  Sterimol/B3: 4.56035
  Sterimol/B4: 6.00976  Sterimol/L: 19.9235 
 
 Surface and Volume Properties
  Accessible surface: 625.818  Positive charged surface: 452.794  Negative charged surface: 167.898  Volume: 342.5
  Hydrophobic surface: 453.837  Hydrophilic surface: 171.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.