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ENAMINE-ZINC03335680

 MMsINC code: MMs01379620
Type: Neutral
Formula: C15H22N2O7S2
SMILES:   S(=O)(=O)(N1CCN(CC1)CCCS(O)(=O)=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C15H22N2O7S2/c18-25(19,20)11-1-4-16-5-7-17(8-6-16)26(21,22)13-2-3-14-15(12-13)24-10-9-23-14/h2-3,12H,1,4-11H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=61.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.48 g/mol  logS: -1.81709  SlogP: -0.5237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725759  Sterimol/B1: 3.10788  Sterimol/B2: 3.4671  Sterimol/B3: 5.32995
  Sterimol/B4: 5.65174  Sterimol/L: 19.7816 
 
 Surface and Volume Properties
  Accessible surface: 621.102  Positive charged surface: 408.904  Negative charged surface: 212.198  Volume: 335.25
  Hydrophobic surface: 422.904  Hydrophilic surface: 198.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.