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ASINEX-ZINC00914592

 MMsINC code: MMs00217634
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCO)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H24N2O5S/c1-14-10-15(2)20-12-18(22(27)23-21(20)11-14)13-24(8-9-25)30(28,29)19-6-4-17(5-7-19)16(3)26/h4-7,10-12,25H,8-9,13H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.99025  SlogP: 2.52474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19295  Sterimol/B1: 2.45799  Sterimol/B2: 2.87074  Sterimol/B3: 5.66313
  Sterimol/B4: 8.49954  Sterimol/L: 15.4744 
 
 Surface and Volume Properties
  Accessible surface: 620.991  Positive charged surface: 376.363  Negative charged surface: 244.629  Volume: 392.625
  Hydrophobic surface: 430.001  Hydrophilic surface: 190.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.