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ENAMINE-ZINC06433284

 MMsINC code: MMs01663352
Type: Neutral
Formula: C17H24N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N1CC(O)CC1C(OC)=O
InChI:   InChI=1/C17H24N2O6S/c1-4-18(5-2)26(23,24)14-8-6-7-12(9-14)16(21)19-11-13(20)10-15(19)17(22)25-3/h6-9,13,15,20H,4-5,10-11H2,1-3H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -2.54924  SlogP: 0.4655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117358  Sterimol/B1: 2.43559  Sterimol/B2: 4.24336  Sterimol/B3: 5.32065
  Sterimol/B4: 6.46706  Sterimol/L: 17.3731 
 
 Surface and Volume Properties
  Accessible surface: 621.334  Positive charged surface: 411.219  Negative charged surface: 210.115  Volume: 346.5
  Hydrophobic surface: 423.299  Hydrophilic surface: 198.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.