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ENAMINE-ZINC06589355

 MMsINC code: MMs01680412
Type: Neutral
Formula: C17H28N2O4S
SMILES:   S1(=O)(=O)CC(N(C(=O)c2[nH]c(C)c(C(O)C)c2C)CC(C)C)CC1
InChI:   InChI=1/C17H28N2O4S/c1-10(2)8-19(14-6-7-24(22,23)9-14)17(21)16-11(3)15(13(5)20)12(4)18-16/h10,13-14,18,20H,6-9H2,1-5H3/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=63.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.487 g/mol  logS: -1.78578  SlogP: 2.06564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174747  Sterimol/B1: 2.8403  Sterimol/B2: 3.03577  Sterimol/B3: 5.46414
  Sterimol/B4: 7.84354  Sterimol/L: 14.3718 
 
 Surface and Volume Properties
  Accessible surface: 572.473  Positive charged surface: 336.489  Negative charged surface: 235.984  Volume: 337.5
  Hydrophobic surface: 362.634  Hydrophilic surface: 209.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.