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CHEMDIV-ZINC07005439

 MMsINC code: MMs01070819
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(N1CC(CC1)c1ccccc1)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C21H22N2O4S/c1-15-12-20(27-22-15)17-8-9-19(26-2)21(13-17)28(24,25)23-11-10-18(14-23)16-6-4-3-5-7-16/h3-9,12-13,18H,10-11,14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=91.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.75828  SlogP: 3.83682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136884  Sterimol/B1: 3.71886  Sterimol/B2: 4.08529  Sterimol/B3: 5.02428
  Sterimol/B4: 8.44469  Sterimol/L: 16.5464 
 
 Surface and Volume Properties
  Accessible surface: 650.409  Positive charged surface: 387.699  Negative charged surface: 262.71  Volume: 368.375
  Hydrophobic surface: 565.945  Hydrophilic surface: 84.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.