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IFLAB-ZINC05183430

 MMsINC code: MMs02078581
Type: Neutral
Formula: C20H22N2O4S2
SMILES:   S\1c2c(N(CCC)/C/1=N/C(=O)CS(=O)(=O)c1ccc(cc1)C)cc(OC)cc2
InChI:   InChI=1/C20H22N2O4S2/c1-4-11-22-17-12-15(26-3)7-10-18(17)27-20(22)21-19(23)13-28(24,25)16-8-5-14(2)6-9-16/h5-10,12H,4,11,13H2,1-3H3/b21-20-

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Potential Energy
Epot(MMFF94)=69.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -5.58186  SlogP: 3.68222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278513  Sterimol/B1: 2.09726  Sterimol/B2: 3.50456  Sterimol/B3: 3.80933
  Sterimol/B4: 9.0145  Sterimol/L: 22.0644 
 
 Surface and Volume Properties
  Accessible surface: 688.872  Positive charged surface: 424.473  Negative charged surface: 264.399  Volume: 378.75
  Hydrophobic surface: 529.609  Hydrophilic surface: 159.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.