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ASINEX-ZINC00780970

 MMsINC code: MMs00160785
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1oc(nn1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H19N3O3S/c1-25-16-10-8-15(9-11-16)19-21-22-20(26-19)27-13-18(24)23-12-4-6-14-5-2-3-7-17(14)23/h2-3,5,7-11H,4,6,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -7.30151  SlogP: 3.81667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00750752  Sterimol/B1: 2.81802  Sterimol/B2: 3.17639  Sterimol/B3: 4.24391
  Sterimol/B4: 5.54697  Sterimol/L: 22.2994 
 
 Surface and Volume Properties
  Accessible surface: 653.38  Positive charged surface: 398.85  Negative charged surface: 254.529  Volume: 349.625
  Hydrophobic surface: 514.259  Hydrophilic surface: 139.121
 
 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.