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ASINEX-ZINC00918543

 MMsINC code: MMs00219963
Type: Neutral
Formula: C27H27N3O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)Cc1cccnc1)c1ccc(cc1)C(OC
C)=O
InChI:   InChI=1/C27H27N3O6S/c1-3-35-23-9-12-25-21(15-23)14-22(26(31)29-25)18-30(17-19-6-5-13-28-16-19)37(33,34)24-10-7-20(8-11-24)27(32)36-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.594 g/mol  logS: -5.52897  SlogP: 4.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660909  Sterimol/B1: 3.0991  Sterimol/B2: 3.54508  Sterimol/B3: 4.88421
  Sterimol/B4: 7.76641  Sterimol/L: 19.8955 
 
 Surface and Volume Properties
  Accessible surface: 736.84  Positive charged surface: 465.437  Negative charged surface: 271.403  Volume: 474.75
  Hydrophobic surface: 530.013  Hydrophilic surface: 206.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.