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PUBCHEM-ZINC06892007

 MMsINC code: MMs03892881
Type: Neutral
Formula: C17H20N2O6S
SMILES:   s1cccc1C(=O)C(=O)N1CCC(N2C(COC2=O)C(OCC)=O)CC1
InChI:   InChI=1/C17H20N2O6S/c1-2-24-16(22)12-10-25-17(23)19(12)11-5-7-18(8-6-11)15(21)14(20)13-4-3-9-26-13/h3-4,9,11-12H,2,5-8,10H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=88.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.421 g/mol  logS: -3.14304  SlogP: 1.3057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529112  Sterimol/B1: 2.44913  Sterimol/B2: 3.09619  Sterimol/B3: 4.0692
  Sterimol/B4: 6.1276  Sterimol/L: 19.5168 
 
 Surface and Volume Properties
  Accessible surface: 614.725  Positive charged surface: 391.539  Negative charged surface: 223.186  Volume: 332.375
  Hydrophobic surface: 463.989  Hydrophilic surface: 150.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.