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PUBCHEM-ZINC00335770

 MMsINC code: MMs02657711
Type: Ionized
Formula: C14H10NO3S-
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]
InChI:   InChI=1/C14H11NO3S/c16-13(10-5-2-1-3-6-10)15-12(14(17)18)9-11-7-4-8-19-11/h1-9H,(H,15,16)(H,17,18)/p-1/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -3.93324  SlogP: 1.2689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376055  Sterimol/B1: 3.14665  Sterimol/B2: 3.41434  Sterimol/B3: 3.46279
  Sterimol/B4: 4.97956  Sterimol/L: 15.9243 
 
 Surface and Volume Properties
  Accessible surface: 485.65  Positive charged surface: 193.312  Negative charged surface: 292.338  Volume: 244.5
  Hydrophobic surface: 381.436  Hydrophilic surface: 104.214
 
 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:


MMs02657710
PUBCHEM-ZINC00335770