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PUBCHEM-ZINC00192755

 MMsINC code: MMs02638071
Type: Ionized
Formula: C16H14NO3S-
SMILES:   s1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(=O)[O-])CC
InChI:   InChI=1/C16H15NO3S/c1-2-12-8-9-13(21-12)10-14(16(19)20)17-15(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,17,18)(H,19,20)/p-1/b14-10+

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Potential Energy
Epot(MMFF94)=68.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -4.4484  SlogP: 1.83127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474388  Sterimol/B1: 2.35109  Sterimol/B2: 3.47259  Sterimol/B3: 4.65373
  Sterimol/B4: 4.69867  Sterimol/L: 17.8838 
 
 Surface and Volume Properties
  Accessible surface: 543.098  Positive charged surface: 267.986  Negative charged surface: 275.112  Volume: 282.375
  Hydrophobic surface: 417.042  Hydrophilic surface: 126.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02638070
PUBCHEM-ZINC00192755