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ASINEX-ZINC00792746

 MMsINC code: MMs00165445
Type: Neutral
Formula: C23H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)c2c(noc2C)-c2ccccc2)cc1
InChI:   InChI=1/C23H25N3O4S/c1-16-12-14-26(15-13-16)31(28,29)20-10-8-19(9-11-20)24-23(27)21-17(2)30-25-22(21)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -5.89272  SlogP: 4.32292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669238  Sterimol/B1: 2.41322  Sterimol/B2: 4.25427  Sterimol/B3: 4.34799
  Sterimol/B4: 9.43252  Sterimol/L: 18.1857 
 
 Surface and Volume Properties
  Accessible surface: 700.39  Positive charged surface: 395.311  Negative charged surface: 305.08  Volume: 404.5
  Hydrophobic surface: 559.129  Hydrophilic surface: 141.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.