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ASINEX-ZINC04754672

 MMsINC code: MMs00369356
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S1\C(=C/c2ccc(OCc3ccccc3)cc2)\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)15-18-7-9-20(10-8-18)29-16-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3/b21-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.614 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: 0.0234004  Sterimol/B1: 3.02094  Sterimol/B2: 3.7771  Sterimol/B3: 4.11266
  Sterimol/B4: 6.09974  Sterimol/L: 23.7953 
 
 Surface and Volume Properties
  Accessible surface: 717.006  Positive charged surface: 444.532  Negative charged surface: 272.474  Volume: 396.875
  Hydrophobic surface: 571.125  Hydrophilic surface: 145.881
 
 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.