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ASINEX-ZINC01221685

 MMsINC code: MMs00231774
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)Cc1cccnc1)c1cc(ccc1)C(O
C)=O
InChI:   InChI=1/C26H25N3O5S/c1-17-10-18(2)23-13-21(25(30)28-24(23)11-17)16-29(15-19-6-5-9-27-14-19)35(32,33)22-8-4-7-20(12-22)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)=84.9386 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: 0.107306  Sterimol/B1: 2.22089  Sterimol/B2: 3.74956  Sterimol/B3: 5.01748
  Sterimol/B4: 10.0038  Sterimol/L: 17.1835 
 
 Surface and Volume Properties
  Accessible surface: 697.678  Positive charged surface: 443.045  Negative charged surface: 254.634  Volume: 449.75
  Hydrophobic surface: 550.109  Hydrophilic surface: 147.569
 
 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.