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CHEMDIV-ZINC03883169

 MMsINC code: MMs00917042
Type: Ionized
Formula: C15H13BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])cc1
InChI:   InChI=1/C15H14BrNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=39.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.242 g/mol  logS: -4.39891  SlogP: 1.08857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171148  Sterimol/B1: 3.38369  Sterimol/B2: 3.89521  Sterimol/B3: 5.16071
  Sterimol/B4: 5.53615  Sterimol/L: 15.4665 
 
 Surface and Volume Properties
  Accessible surface: 540.45  Positive charged surface: 209.982  Negative charged surface: 330.468  Volume: 299.25
  Hydrophobic surface: 412.121  Hydrophilic surface: 128.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00917041
CHEMDIV-ZINC03883169