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ASINEX-ZINC00914846

 MMsINC code: MMs00217766
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1cccnc1)c1cc(ccc1)C(O
C)=O
InChI:   InChI=1/C26H25N3O5S/c1-17-10-21-12-22(25(30)28-24(21)11-18(17)2)16-29(15-19-6-5-9-27-14-19)35(32,33)23-8-4-7-20(13-23)26(31)34-3/h4-14H,15-16H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -5.77201  SlogP: 3.97804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088354  Sterimol/B1: 3.35491  Sterimol/B2: 4.53856  Sterimol/B3: 5.34005
  Sterimol/B4: 6.60502  Sterimol/L: 17.2759 
 
 Surface and Volume Properties
  Accessible surface: 688.704  Positive charged surface: 428.821  Negative charged surface: 259.882  Volume: 450.375
  Hydrophobic surface: 539.845  Hydrophilic surface: 148.859
 
 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.