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CHEMBRIDGE-ZINC02025936

 MMsINC code: MMs00700558
Type: Neutral
Formula: C21H17NO6S2
SMILES:   S1\C(=C\c2cc(OC)c(OC(=O)c3cc(ccc3)C)cc2)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C21H17NO6S2/c1-12-4-3-5-14(8-12)20(26)28-15-7-6-13(9-16(15)27-2)10-17-19(25)22(11-18(23)24)21(29)30-17/h3-10H,11H2,1-2H3,(H,23,24)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.5 g/mol  logS: -6.87215  SlogP: 3.50862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083243  Sterimol/B1: 3.03297  Sterimol/B2: 3.46656  Sterimol/B3: 4.98362
  Sterimol/B4: 8.75543  Sterimol/L: 19.2973 
 
 Surface and Volume Properties
  Accessible surface: 699.26  Positive charged surface: 379.531  Negative charged surface: 319.729  Volume: 385.375
  Hydrophobic surface: 444.502  Hydrophilic surface: 254.758
 
 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: 1
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Ions/Tautomers related molecules


MMs00700559
CHEMBRIDGE-ZINC02025936