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ASINEX-ZINC00914845

 MMsINC code: MMs00217765
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1cccnc1)c1ccccc1C(OC)
=O
InChI:   InChI=1/C26H25N3O5S/c1-17-11-20-13-21(25(30)28-23(20)12-18(17)2)16-29(15-19-7-6-10-27-14-19)35(32,33)24-9-5-4-8-22(24)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)=88.7843 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: 0.103405  Sterimol/B1: 2.6852  Sterimol/B2: 5.51218  Sterimol/B3: 6.52998
  Sterimol/B4: 7.69844  Sterimol/L: 17.1995 
 
 Surface and Volume Properties
  Accessible surface: 718.466  Positive charged surface: 478.664  Negative charged surface: 239.801  Volume: 447.125
  Hydrophobic surface: 588.797  Hydrophilic surface: 129.669
 
 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.