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ASINEX-ZINC01222515

 MMsINC code: MMs00231972
Type: Neutral
Formula: C27H29N3O3S
SMILES:   S(=O)(=O)(N(Cc1cc2c(nc1O)cc(cc2C)C)Cc1cccnc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C27H29N3O3S/c1-17-10-20(4)26(21(5)11-17)34(32,33)30(15-22-7-6-8-28-14-22)16-23-13-24-19(3)9-18(2)12-25(24)29-27(23)31/h6-14H,15-16H2,1-5H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.613 g/mol  logS: -5.85665  SlogP: 5.8014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176881  Sterimol/B1: 2.79876  Sterimol/B2: 3.65577  Sterimol/B3: 5.50874
  Sterimol/B4: 12.5761  Sterimol/L: 14.0662 
 
 Surface and Volume Properties
  Accessible surface: 698.356  Positive charged surface: 421.348  Negative charged surface: 272.766  Volume: 452.125
  Hydrophobic surface: 602.637  Hydrophilic surface: 95.719
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.