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ENAMINE-ZINC03257162

 MMsINC code: MMs01334198
Type: Neutral
Formula: C20H22N2O7S
SMILES:   S(=O)(=O)(NCC(OCC(=O)NCc1ccc(cc1)C(OC)=O)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O7S/c1-14-3-9-17(10-4-14)30(26,27)22-12-19(24)29-13-18(23)21-11-15-5-7-16(8-6-15)20(25)28-2/h3-10,22H,11-13H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=58.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.469 g/mol  logS: -4.42715  SlogP: 1.18592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275986  Sterimol/B1: 2.25903  Sterimol/B2: 3.34593  Sterimol/B3: 4.05777
  Sterimol/B4: 7.80472  Sterimol/L: 24.5356 
 
 Surface and Volume Properties
  Accessible surface: 745.507  Positive charged surface: 454.763  Negative charged surface: 290.743  Volume: 386.25
  Hydrophobic surface: 521.935  Hydrophilic surface: 223.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.