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CHEMSTAR-ZINC03146924

 MMsINC code: MMs01084151
Type: Neutral
Formula: C22H15N3O6S2
SMILES:   S(=O)(=O)(Nc1c2c3c(ncnc3-c3c(cccc3)C2=O)c(S(O)(=O)=O)c1)c1cc
c(cc1)C
InChI:   InChI=1/C22H15N3O6S2/c1-12-6-8-13(9-7-12)32(27,28)25-16-10-17(33(29,30)31)21-19-18(16)22(26)15-5-3-2-4-14(15)20(19)23-11-24-21/h2-11,25H,1H3,(H,29,30,31)

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Potential Energy
Epot(MMFF94)=69.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.509 g/mol  logS: -7.14274  SlogP: 2.63142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263305  Sterimol/B1: 2.2511  Sterimol/B2: 2.9723  Sterimol/B3: 8.09185
  Sterimol/B4: 9.31176  Sterimol/L: 14.6861 
 
 Surface and Volume Properties
  Accessible surface: 650.748  Positive charged surface: 329.724  Negative charged surface: 310.839  Volume: 386.625
  Hydrophobic surface: 387.56  Hydrophilic surface: 263.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs01084152
CHEMSTAR-ZINC03146924