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PUBCHEM-ZINC03025207

 MMsINC code: MMs02981903
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NCc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C14H12BrNO4S/c15-12-5-7-13(8-6-12)21(19,20)16-9-10-1-3-11(4-2-10)14(17)18/h1-8,16H,9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=20.4411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -4.05055  SlogP: 2.8922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747605  Sterimol/B1: 3.31302  Sterimol/B2: 3.88318  Sterimol/B3: 4.26826
  Sterimol/B4: 5.7226  Sterimol/L: 17.414 
 
 Surface and Volume Properties
  Accessible surface: 541.784  Positive charged surface: 226.981  Negative charged surface: 314.804  Volume: 283.625
  Hydrophobic surface: 363.105  Hydrophilic surface: 178.679
 
 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


MMs02981904
PUBCHEM-ZINC03025207