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ASINEX-ZINC01355200

 MMsINC code: MMs00244009
Type: Neutral
Formula: C19H22N2O5S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)NC2c3c(CC2O)cccc3)cc1
InChI:   InChI=1/C19H22N2O5S2/c22-18-13-14-5-1-2-6-17(14)19(18)20-27(23,24)15-7-9-16(10-8-15)28(25,26)21-11-3-4-12-21/h1-2,5-10,18-20,22H,3-4,11-13H2/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=45.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.526 g/mol  logS: -3.43803  SlogP: 1.50317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709232  Sterimol/B1: 3.30414  Sterimol/B2: 4.13633  Sterimol/B3: 5.35955
  Sterimol/B4: 6.22037  Sterimol/L: 18.2082 
 
 Surface and Volume Properties
  Accessible surface: 648.712  Positive charged surface: 370.942  Negative charged surface: 277.771  Volume: 364.5
  Hydrophobic surface: 473.223  Hydrophilic surface: 175.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.