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ENAMINE-ZINC06552733

 MMsINC code: MMs01672544
Type: Neutral
Formula: C13H20N3O3S+
SMILES:   s1ccc(C(=O)N)c1NC(=O)C[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C13H19N3O3S/c1-8-5-16(6-9(2)19-8)7-11(17)15-13-10(12(14)18)3-4-20-13/h3-4,8-9H,5-7H2,1-2H3,(H2,14,18)(H,15,17)/p+1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=54.5184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.387 g/mol  logS: -2.6235  SlogP: -0.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503652  Sterimol/B1: 2.42722  Sterimol/B2: 2.47831  Sterimol/B3: 4.36346
  Sterimol/B4: 6.14183  Sterimol/L: 15.8185 
 
 Surface and Volume Properties
  Accessible surface: 529.794  Positive charged surface: 351.408  Negative charged surface: 178.387  Volume: 278.375
  Hydrophobic surface: 342.421  Hydrophilic surface: 187.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01672545
ENAMINE-ZINC06552733