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COMGENEX-ZINC06736087

 MMsINC code: MMs01198102
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c(nnc1SCc1ccc(OC)cc1)NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H23N3O2S2/c1-21(2,3)16-9-7-15(8-10-16)18(25)22-19-23-24-20(28-19)27-13-14-5-11-17(26-4)12-6-14/h5-12H,13H2,1-4H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=101.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -8.75408  SlogP: 5.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205217  Sterimol/B1: 2.93182  Sterimol/B2: 3.05869  Sterimol/B3: 4.75471
  Sterimol/B4: 4.92274  Sterimol/L: 24.8464 
 
 Surface and Volume Properties
  Accessible surface: 711.061  Positive charged surface: 408.177  Negative charged surface: 302.885  Volume: 388.375
  Hydrophobic surface: 519.456  Hydrophilic surface: 191.605
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.