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COMGENEX-ZINC06708764

 MMsINC code: MMs01190230
Type: Neutral
Formula: C18H25N3O4S2
SMILES:   s1cccc1C(=O)Nc1cc(CN(S(=O)(=O)C)CCOC)c(N(C)C)cc1
InChI:   InChI=1/C18H25N3O4S2/c1-20(2)16-8-7-15(19-18(22)17-6-5-11-26-17)12-14(16)13-21(9-10-25-3)27(4,23)24/h5-8,11-12H,9-10,13H2,1-4H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=125.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.547 g/mol  logS: -3.08919  SlogP: 2.7408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114948  Sterimol/B1: 2.17373  Sterimol/B2: 2.40046  Sterimol/B3: 5.94607
  Sterimol/B4: 9.46778  Sterimol/L: 17.1903 
 
 Surface and Volume Properties
  Accessible surface: 665.895  Positive charged surface: 447.122  Negative charged surface: 218.773  Volume: 375.875
  Hydrophobic surface: 570.923  Hydrophilic surface: 94.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.