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ASINEX-ZINC04560604

 MMsINC code: MMs00352486
Type: Neutral
Formula: C19H28N4O3S
SMILES:   S(CC(=O)NC1CCCCC1)c1nnc(n1CCCOC)-c1ccoc1C
InChI:   InChI=1/C19H28N4O3S/c1-14-16(9-12-26-14)18-21-22-19(23(18)10-6-11-25-2)27-13-17(24)20-15-7-4-3-5-8-15/h9,12,15H,3-8,10-11,13H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=44.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.524 g/mol  logS: -6.08635  SlogP: 3.69042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487897  Sterimol/B1: 2.31942  Sterimol/B2: 2.34216  Sterimol/B3: 5.54086
  Sterimol/B4: 10.2028  Sterimol/L: 19.6452 
 
 Surface and Volume Properties
  Accessible surface: 711.031  Positive charged surface: 493.352  Negative charged surface: 217.679  Volume: 379.5
  Hydrophobic surface: 583.21  Hydrophilic surface: 127.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.