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ASINEX-ZINC04599570

MMsINC code: MMs00355048

Type: Neutral
Formula: C23H23N3O3S
SMILES:   S1\C(=C/c2ccccc2OCc2ccccc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C23H23N3O3S/c1-17(27)25-11-13-26(14-12-25)23-24-22(28)21(30-23)15-19-9-5-6-10-20(19)29-16-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.1205  SlogP: 3.6664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394659  Sterimol/B1: 3.14985  Sterimol/B2: 4.23804  Sterimol/B3: 5.77215
  Sterimol/B4: 7.11804  Sterimol/L: 19.9856 
 
 Surface and Volume Properties
  Accessible surface: 716.314  Positive charged surface: 446.235  Negative charged surface: 270.079  Volume: 398.75
  Hydrophobic surface: 572.999  Hydrophilic surface: 143.315
 
 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.