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ENAMINE-ZINC03441057

 MMsINC code: MMs01444103
Type: Ionized
Formula: C14H11BrNO4S-
SMILES:   Brc1ccccc1S(=O)(=O)Nc1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C14H12BrNO4S/c15-12-3-1-2-4-13(12)21(19,20)16-11-7-5-10(6-8-11)9-14(17)18/h1-8,16H,9H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.215 g/mol  logS: -4.42843  SlogP: 1.54227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206647  Sterimol/B1: 2.77083  Sterimol/B2: 3.06442  Sterimol/B3: 5.58118
  Sterimol/B4: 6.64631  Sterimol/L: 13.1062 
 
 Surface and Volume Properties
  Accessible surface: 504.28  Positive charged surface: 200.686  Negative charged surface: 303.594  Volume: 280.25
  Hydrophobic surface: 346.68  Hydrophilic surface: 157.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01444102
ENAMINE-ZINC03441057