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ENAMINE-ZINC02619131

 MMsINC code: MMs01254213
Type: Ionized
Formula: C15H12NO5S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H13NO5S/c1-10(17)11-4-8-14(9-5-11)22(20,21)16-13-6-2-12(3-7-13)15(18)19/h2-9,16H,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.329 g/mol  logS: -3.58884  SlogP: 1.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232516  Sterimol/B1: 3.41148  Sterimol/B2: 3.50269  Sterimol/B3: 4.56138
  Sterimol/B4: 8.02333  Sterimol/L: 12.3372 
 
 Surface and Volume Properties
  Accessible surface: 517.766  Positive charged surface: 234.547  Negative charged surface: 283.219  Volume: 273.375
  Hydrophobic surface: 299.969  Hydrophilic surface: 217.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01254212
ENAMINE-ZINC02619131