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PUBCHEM-ZINC05592512

 MMsINC code: MMs03316637
Type: Ionized
Formula: C19H16NO4S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccc(OC)cc1
InChI:   InChI=1/C19H17NO4S/c1-12-17(19(21)22)25-18(20-12)14-5-3-13(4-6-14)11-24-16-9-7-15(23-2)8-10-16/h3-10H,11H2,1-2H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -5.50499  SlogP: 3.33602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329855  Sterimol/B1: 2.40947  Sterimol/B2: 3.30609  Sterimol/B3: 4.1817
  Sterimol/B4: 6.11366  Sterimol/L: 21.7346 
 
 Surface and Volume Properties
  Accessible surface: 625.118  Positive charged surface: 358.483  Negative charged surface: 266.635  Volume: 326.875
  Hydrophobic surface: 509.571  Hydrophilic surface: 115.547
 
 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:


MMs03316636
PUBCHEM-ZINC05592512