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ENAMINE-ZINC02659309

 MMsINC code: MMs01281093
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   s1cc(nc1CN1S(=O)(=O)c2c(cccc2)C1=O)-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C21H20N2O3S2/c1-3-14(2)15-8-10-16(11-9-15)18-13-27-20(22-18)12-23-21(24)17-6-4-5-7-19(17)28(23,25)26/h4-11,13-14H,3,12H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -6.71058  SlogP: 4.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591707  Sterimol/B1: 4.0378  Sterimol/B2: 4.18495  Sterimol/B3: 4.41215
  Sterimol/B4: 5.94464  Sterimol/L: 19.6193 
 
 Surface and Volume Properties
  Accessible surface: 661.743  Positive charged surface: 348.262  Negative charged surface: 313.481  Volume: 371.25
  Hydrophobic surface: 517.618  Hydrophilic surface: 144.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.