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ASINEX-ZINC04217985

 MMsINC code: MMs00318942
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc2c(cc1)C(OC2)=O)c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O5S/c1-14-2-5-18(6-3-14)29(26,27)23-10-8-15(9-11-23)20(24)22-17-4-7-19-16(12-17)13-28-21(19)25/h2-7,12,15H,8-11,13H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.58178  SlogP: 2.97122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312154  Sterimol/B1: 2.12003  Sterimol/B2: 4.05766  Sterimol/B3: 4.21009
  Sterimol/B4: 5.69535  Sterimol/L: 21.8987 
 
 Surface and Volume Properties
  Accessible surface: 662.266  Positive charged surface: 400.924  Negative charged surface: 261.342  Volume: 370
  Hydrophobic surface: 488.181  Hydrophilic surface: 174.085
 
 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.