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ENAMINE-ZINC03248852

 MMsINC code: MMs01329431
Type: Neutral
Formula: C21H18N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)Nc1cc3OCOc3cc1)cccc2
InChI:   InChI=1/C21H18N2O5S2/c24-21(22-16-7-8-18-19(11-16)28-13-27-18)17-10-14-4-1-2-5-15(14)12-23(17)30(25,26)20-6-3-9-29-20/h1-9,11,17H,10,12-13H2,(H,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=131.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.516 g/mol  logS: -5.16675  SlogP: 3.49747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141298  Sterimol/B1: 2.52207  Sterimol/B2: 2.56263  Sterimol/B3: 6.85231
  Sterimol/B4: 7.91117  Sterimol/L: 17.2152 
 
 Surface and Volume Properties
  Accessible surface: 638.221  Positive charged surface: 367.674  Negative charged surface: 270.547  Volume: 372.875
  Hydrophobic surface: 513.814  Hydrophilic surface: 124.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.