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CHEMBRIDGE-ZINC01767116

 MMsINC code: MMs00695741
Type: Neutral
Formula: C22H20N2O7S2
SMILES:   S1\C(=C\c2cc(OC)c(OC)c(OC)c2)\C(=O)N(CC(=O)Nc2cc(ccc2)C(O)=O
)C1=S
InChI:   InChI=1/C22H20N2O7S2/c1-29-15-7-12(8-16(30-2)19(15)31-3)9-17-20(26)24(22(32)33-17)11-18(25)23-14-6-4-5-13(10-14)21(27)28/h4-10H,11H2,1-3H3,(H,23,25)(H,27,28)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.541 g/mol  logS: -6.35492  SlogP: 3.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063023  Sterimol/B1: 3.02074  Sterimol/B2: 4.8873  Sterimol/B3: 6.51258
  Sterimol/B4: 6.51914  Sterimol/L: 18.7767 
 
 Surface and Volume Properties
  Accessible surface: 717.454  Positive charged surface: 447.608  Negative charged surface: 269.846  Volume: 419.625
  Hydrophobic surface: 445.949  Hydrophilic surface: 271.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00695742
CHEMBRIDGE-ZINC01767116