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ASINEX-ZINC00781003

 MMsINC code: MMs00160812
Type: Neutral
Formula: C19H23N5O4S
SMILES:   S(CC(=O)Nc1ccccc1N1CCOCC1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C19H23N5O4S/c1-2-28-18(26)13-11-21-19(23-17(13)20)29-12-16(25)22-14-5-3-4-6-15(14)24-7-9-27-10-8-24/h3-6,11H,2,7-10,12H2,1H3,(H,22,25)(H2,20,21,23)

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Potential Energy
Epot(MMFF94)=137.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.49 g/mol  logS: -4.86728  SlogP: 1.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343568  Sterimol/B1: 2.51715  Sterimol/B2: 2.61457  Sterimol/B3: 5.10347
  Sterimol/B4: 8.3643  Sterimol/L: 19.2637 
 
 Surface and Volume Properties
  Accessible surface: 705.622  Positive charged surface: 516.595  Negative charged surface: 189.027  Volume: 379.375
  Hydrophobic surface: 468.324  Hydrophilic surface: 237.298
 
 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.