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PUBCHEM-ZINC05835598

 MMsINC code: MMs03407843
Type: Ionized
Formula: C16H16NO4S2-
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C16H17NO4S2/c1-9(2)13(15(19)20)17-14(18)12(23-16(17)22)8-10-4-6-11(21-3)7-5-10/h4-9,13H,1-3H3,(H,19,20)/p-1/b12-8+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -5.27537  SlogP: 1.6709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125047  Sterimol/B1: 2.27838  Sterimol/B2: 4.1414  Sterimol/B3: 5.59226
  Sterimol/B4: 6.65286  Sterimol/L: 14.6423 
 
 Surface and Volume Properties
  Accessible surface: 574.068  Positive charged surface: 302.163  Negative charged surface: 271.905  Volume: 315.75
  Hydrophobic surface: 348.846  Hydrophilic surface: 225.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03407842
PUBCHEM-ZINC05835598