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PUBCHEM-ZINC02987766

 MMsINC code: MMs02975387
Type: Ionized
Formula: C20H16NO7S-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(=O)[O-])\C(=O)N(CC(OCC)=O)C1=
O
InChI:   InChI=1/C20H17NO7S/c1-3-27-17(22)10-21-18(23)16(29-20(21)26)9-13-5-7-15(28-13)14-6-4-12(19(24)25)8-11(14)2/h4-9H,3,10H2,1-2H3,(H,24,25)/p-1/b16-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.414 g/mol  logS: -6.57057  SlogP: 2.21792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484466  Sterimol/B1: 3.06411  Sterimol/B2: 4.45208  Sterimol/B3: 4.67277
  Sterimol/B4: 6.29031  Sterimol/L: 21.1549 
 
 Surface and Volume Properties
  Accessible surface: 674.369  Positive charged surface: 346.904  Negative charged surface: 327.465  Volume: 360.375
  Hydrophobic surface: 414.815  Hydrophilic surface: 259.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02975386
PUBCHEM-ZINC02987766