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ENAMINE-ZINC03239692

 MMsINC code: MMs01324032
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1ccc(cc1NS(=O)(=O)c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C14H12BrNO4S/c1-9-2-7-12(15)13(8-9)16-21(19,20)11-5-3-10(4-6-11)14(17)18/h2-8,16H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=50.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -4.58043  SlogP: 3.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218476  Sterimol/B1: 2.43784  Sterimol/B2: 3.24622  Sterimol/B3: 6.01529
  Sterimol/B4: 7.3933  Sterimol/L: 12.5595 
 
 Surface and Volume Properties
  Accessible surface: 514.409  Positive charged surface: 219.811  Negative charged surface: 294.598  Volume: 281.75
  Hydrophobic surface: 344.173  Hydrophilic surface: 170.236
 
 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


MMs01324033
ENAMINE-ZINC03239692