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ENAMINE-ZINC05014835

 MMsINC code: MMs01574441
Type: Neutral
Formula: C17H25N3O4S2
SMILES:   s1cc(nc1SC(C(=O)NC(=O)NC1CCCCC1)C)CC(OCC)=O
InChI:   InChI=1/C17H25N3O4S2/c1-3-24-14(21)9-13-10-25-17(19-13)26-11(2)15(22)20-16(23)18-12-7-5-4-6-8-12/h10-12H,3-9H2,1-2H3,(H2,18,20,22,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=48.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.536 g/mol  logS: -5.00043  SlogP: 2.88777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248031  Sterimol/B1: 2.22192  Sterimol/B2: 3.46682  Sterimol/B3: 4.11725
  Sterimol/B4: 6.41259  Sterimol/L: 23.4023 
 
 Surface and Volume Properties
  Accessible surface: 696.134  Positive charged surface: 463.342  Negative charged surface: 232.791  Volume: 362.625
  Hydrophobic surface: 479.661  Hydrophilic surface: 216.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.