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ASINEX-ZINC00905308

 MMsINC code: MMs00214610
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1-c1ccccc1OC)-c1occc1
InChI:   InChI=1/C20H22N4O3S/c1-26-16-10-5-4-9-15(16)24-19(17-11-6-12-27-17)22-23-20(24)28-13-18(25)21-14-7-2-3-8-14/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -6.75637  SlogP: 3.6868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797203  Sterimol/B1: 2.48699  Sterimol/B2: 3.29079  Sterimol/B3: 7.46939
  Sterimol/B4: 7.63887  Sterimol/L: 18.8043 
 
 Surface and Volume Properties
  Accessible surface: 686.124  Positive charged surface: 446.61  Negative charged surface: 239.514  Volume: 374.75
  Hydrophobic surface: 580.767  Hydrophilic surface: 105.357
 
 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.