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ENAMINE-ZINC03326930

 MMsINC code: MMs01373906
Type: Ionized
Formula: C15H12NO5S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(ccc1)C(=O)C
InChI:   InChI=1/C15H13NO5S/c1-10(17)12-3-2-4-14(9-12)22(20,21)16-13-7-5-11(6-8-13)15(18)19/h2-9,16H,1H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=37.5637 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: 0.263692  Sterimol/B1: 3.36011  Sterimol/B2: 3.74782  Sterimol/B3: 5.11244
  Sterimol/B4: 7.60396  Sterimol/L: 12.709 
 
 Surface and Volume Properties
  Accessible surface: 508.968  Positive charged surface: 229.682  Negative charged surface: 279.286  Volume: 274.25
  Hydrophobic surface: 294.6  Hydrophilic surface: 214.368
 
 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:


MMs01373905
ENAMINE-ZINC03326930