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ENAMINE-ZINC03141227

 MMsINC code: MMs01291200
Type: Ionized
Formula: C11H6NO4S-
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)[O-])\C(=O)NC1=O
InChI:   InChI=1/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/p-1/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -3.32051  SlogP: 0.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122908  Sterimol/B1: 2.44689  Sterimol/B2: 3.29088  Sterimol/B3: 4.90593
  Sterimol/B4: 4.91276  Sterimol/L: 13.2853 
 
 Surface and Volume Properties
  Accessible surface: 421.375  Positive charged surface: 180.645  Negative charged surface: 240.73  Volume: 202.25
  Hydrophobic surface: 160.84  Hydrophilic surface: 260.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01291199
ENAMINE-ZINC03141227