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ENAMINE-ZINC03449324

 MMsINC code: MMs01449442
Type: Neutral
Formula: C21H22N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C21H22N2O6S/c1-4-22(5-2)30(27,28)18-12-15(11-10-14(18)3)21(26)29-13-23-19(24)16-8-6-7-9-17(16)20(23)25/h6-12H,4-5,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=68.2309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.481 g/mol  logS: -4.54475  SlogP: 2.43602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137116  Sterimol/B1: 2.41744  Sterimol/B2: 5.11447  Sterimol/B3: 6.49339
  Sterimol/B4: 6.7353  Sterimol/L: 16.2839 
 
 Surface and Volume Properties
  Accessible surface: 672.371  Positive charged surface: 395.445  Negative charged surface: 276.926  Volume: 381.125
  Hydrophobic surface: 487.269  Hydrophilic surface: 185.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.