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ENAMINE-ZINC05014809

 MMsINC code: MMs01574439
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-/m0/s1

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Potential Energy
Epot(MMFF94)=48.3713 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: 0.0179656  Sterimol/B1: 2.55386  Sterimol/B2: 3.17755  Sterimol/B3: 3.56964
  Sterimol/B4: 7.04709  Sterimol/L: 22.7321 
 
 Surface and Volume Properties
  Accessible surface: 697.27  Positive charged surface: 463.793  Negative charged surface: 233.478  Volume: 363.625
  Hydrophobic surface: 478.854  Hydrophilic surface: 218.416
 
 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.