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ENAMINE-ZINC03346614

 MMsINC code: MMs01386741
Type: Neutral
Formula: C21H18N2O7S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OCC(=O)NCc1cc2OCOc2cc1)=O
InChI:   InChI=1/C21H18N2O7S2/c24-19(22-11-14-3-8-17-18(10-14)30-13-29-17)12-28-21(25)15-4-6-16(7-5-15)23-32(26,27)20-2-1-9-31-20/h1-10,23H,11-13H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=85.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.514 g/mol  logS: -5.28903  SlogP: 3.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338425  Sterimol/B1: 2.35419  Sterimol/B2: 4.00004  Sterimol/B3: 4.41988
  Sterimol/B4: 6.77245  Sterimol/L: 22.7636 
 
 Surface and Volume Properties
  Accessible surface: 736.172  Positive charged surface: 404.174  Negative charged surface: 331.998  Volume: 397.875
  Hydrophobic surface: 500.703  Hydrophilic surface: 235.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.