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IBS-ZINC02301890

 MMsINC code: MMs01827662
Type: Ionized
Formula: C19H14NO5S2-
SMILES:   S1\C(=C\c2cc(OC)c(OCc3cc(ccc3)C(=O)[O-])cc2)\C(=O)NC1=S
InChI:   InChI=1/C19H15NO5S2/c1-24-15-8-11(9-16-17(21)20-19(26)27-16)5-6-14(15)25-10-12-3-2-4-13(7-12)18(22)23/h2-9H,10H2,1H3,(H,22,23)(H,20,21,26)/p-1/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -6.44245  SlogP: 2.3929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377103  Sterimol/B1: 2.10852  Sterimol/B2: 3.3895  Sterimol/B3: 3.54157
  Sterimol/B4: 8.26658  Sterimol/L: 20.8635 
 
 Surface and Volume Properties
  Accessible surface: 647.711  Positive charged surface: 320.745  Negative charged surface: 326.966  Volume: 345.625
  Hydrophobic surface: 352.74  Hydrophilic surface: 294.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01827661
IBS-ZINC02301890