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ENAMINE-ZINC04838790

 MMsINC code: MMs01556537
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c(nnc1SC(C(OCC)=O)c1ccccc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O3S2/c1-3-25-17(23)16(13-7-5-4-6-8-13)26-19-22-21-18(27-19)20-14-9-11-15(24-2)12-10-14/h4-12,16H,3H2,1-2H3,(H,20,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -7.12021  SlogP: 4.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109732  Sterimol/B1: 2.77403  Sterimol/B2: 2.99931  Sterimol/B3: 7.03784
  Sterimol/B4: 7.36548  Sterimol/L: 18.5174 
 
 Surface and Volume Properties
  Accessible surface: 689.553  Positive charged surface: 413.268  Negative charged surface: 276.285  Volume: 364.625
  Hydrophobic surface: 547.985  Hydrophilic surface: 141.568
 
 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.