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PUBCHEM-ZINC06314621

 MMsINC code: MMs03670281
Type: Tautomer
Formula: C21H18N2O5S
SMILES:   s1c(/C(/O)=C/2\C(N(Cc3occc3)C(=O)C\2=O)c2cc(O)ccc2)c(nc1C)C
InChI:   InChI=1/C21H18N2O5S/c1-11-20(29-12(2)22-11)18(25)16-17(13-5-3-6-14(24)9-13)23(21(27)19(16)26)10-15-7-4-8-28-15/h3-9,17,24-25H,10H2,1-2H3/b18-16+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=94.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -4.34835  SlogP: 4.04234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13174  Sterimol/B1: 3.75332  Sterimol/B2: 4.14574  Sterimol/B3: 4.85164
  Sterimol/B4: 7.86944  Sterimol/L: 15.7364 
 
 Surface and Volume Properties
  Accessible surface: 632.043  Positive charged surface: 335.927  Negative charged surface: 296.116  Volume: 363.375
  Hydrophobic surface: 470.576  Hydrophilic surface: 161.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs03670278
PUBCHEM-ZINC06314621