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ASINEX-ZINC00886361

 MMsINC code: MMs00208077
Type: Neutral
Formula: C27H25N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NCc1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C27H25N3O4S/c1-34-23-14-16-24(17-15-23)35(32,33)30(20-21-9-3-2-4-10-21)26-13-6-5-12-25(26)27(31)29-19-22-11-7-8-18-28-22/h2-18H,19-20H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.58 g/mol  logS: -5.74939  SlogP: 4.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960409  Sterimol/B1: 3.67071  Sterimol/B2: 4.99119  Sterimol/B3: 5.80822
  Sterimol/B4: 5.9001  Sterimol/L: 21.0903 
 
 Surface and Volume Properties
  Accessible surface: 731.029  Positive charged surface: 458.856  Negative charged surface: 272.173  Volume: 452.25
  Hydrophobic surface: 648.838  Hydrophilic surface: 82.191
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.