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ASINEX-ZINC00914093

 MMsINC code: MMs00217375
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)CC)Cc1cccnc1)c1ccccc1C(OC)=O
InChI:   InChI=1/C26H25N3O5S/c1-3-18-10-11-23-20(13-18)14-21(25(30)28-23)17-29(16-19-7-6-12-27-15-19)35(32,33)24-9-5-4-8-22(24)26(31)34-2/h4-15H,3,16-17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -5.81331  SlogP: 3.92357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1042  Sterimol/B1: 3.82296  Sterimol/B2: 4.34134  Sterimol/B3: 6.04907
  Sterimol/B4: 8.0844  Sterimol/L: 17.8476 
 
 Surface and Volume Properties
  Accessible surface: 712.163  Positive charged surface: 482.512  Negative charged surface: 229.652  Volume: 447.125
  Hydrophobic surface: 558.925  Hydrophilic surface: 153.238
 
 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.