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ASINEX-ZINC04848997

 MMsINC code: MMs00379388
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2cc(ccc2cc1C#N)C
InChI:   InChI=1/C23H23N3O3S/c1-15-4-6-17-12-18(13-24)23(26-19(17)10-15)30-14-22(27)25-9-8-16-5-7-20(28-2)21(11-16)29-3/h4-7,10-12H,8-9,14H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -6.23363  SlogP: 3.88307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511224  Sterimol/B1: 1.969  Sterimol/B2: 3.65089  Sterimol/B3: 5.87104
  Sterimol/B4: 10.5494  Sterimol/L: 22.3262 
 
 Surface and Volume Properties
  Accessible surface: 752.782  Positive charged surface: 495.661  Negative charged surface: 251.811  Volume: 403.125
  Hydrophobic surface: 568.225  Hydrophilic surface: 184.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.