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ENAMINE-ZINC06881195

 MMsINC code: MMs01709400
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OC(C(=O)NC2CC2)C)cc1
InChI:   InChI=1/C17H20N2O4S2/c1-12(17(20)18-13-5-6-13)23-15-9-7-14(8-10-15)19(2)25(21,22)16-4-3-11-24-16/h3-4,7-13H,5-6H2,1-2H3,(H,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=94.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -4.18985  SlogP: 2.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483692  Sterimol/B1: 2.08158  Sterimol/B2: 5.10954  Sterimol/B3: 6.06986
  Sterimol/B4: 6.13889  Sterimol/L: 18.006 
 
 Surface and Volume Properties
  Accessible surface: 632.239  Positive charged surface: 345.726  Negative charged surface: 286.513  Volume: 339.75
  Hydrophobic surface: 460.382  Hydrophilic surface: 171.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.