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ASINEX-ZINC00877259

 MMsINC code: MMs00204274
Type: Neutral
Formula: C27H25N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccncc1)c1ccc(OC)cc1
InChI:   InChI=1/C27H25N3O4S/c1-34-23-11-13-24(14-12-23)35(32,33)30(20-22-7-3-2-4-8-22)26-10-6-5-9-25(26)27(31)29-19-21-15-17-28-18-16-21/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)=124.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.58 g/mol  logS: -5.59647  SlogP: 4.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106458  Sterimol/B1: 3.67999  Sterimol/B2: 5.08924  Sterimol/B3: 5.77097
  Sterimol/B4: 5.871  Sterimol/L: 20.4813 
 
 Surface and Volume Properties
  Accessible surface: 728.348  Positive charged surface: 470.433  Negative charged surface: 257.915  Volume: 454.875
  Hydrophobic surface: 643.984  Hydrophilic surface: 84.364
 
 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.