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ENAMINE-ZINC01848461

 MMsINC code: MMs01245058
Type: Neutral
Formula: C13H11NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H11NO4S/c15-13(16)10-6-8-12(9-7-10)19(17,18)14-11-4-2-1-3-5-11/h1-9,14H,(H,15,16)

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Potential Energy
Epot(MMFF94)=38.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.01612  SlogP: 2.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190285  Sterimol/B1: 2.47983  Sterimol/B2: 3.72883  Sterimol/B3: 3.97577
  Sterimol/B4: 7.41912  Sterimol/L: 12.5876 
 
 Surface and Volume Properties
  Accessible surface: 468.044  Positive charged surface: 236.877  Negative charged surface: 231.166  Volume: 237.125
  Hydrophobic surface: 289.644  Hydrophilic surface: 178.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01245059
ENAMINE-ZINC01848461