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ASINEX-ZINC00914440

 MMsINC code: MMs00217541
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(cc(c2)C)C)Cc1cccnc1)c1cc(ccc1)C
(OC)=O
InChI:   InChI=1/C26H25N3O5S/c1-17-10-18(2)24-21(11-17)12-22(25(30)28-24)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)=78.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -5.45856  SlogP: 3.97804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101381  Sterimol/B1: 3.27819  Sterimol/B2: 5.49534  Sterimol/B3: 5.64084
  Sterimol/B4: 6.6086  Sterimol/L: 17.3073 
 
 Surface and Volume Properties
  Accessible surface: 684.268  Positive charged surface: 425.167  Negative charged surface: 259.101  Volume: 451
  Hydrophobic surface: 545.207  Hydrophilic surface: 139.061
 
 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.