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ENAMINE-ZINC03313209

 MMsINC code: MMs01365238
Type: Ionized
Formula: C15H11BrNO4S-
SMILES:   Brc1cc(cc(S(=O)(=O)N2CCc3c2cccc3)c1)C(=O)[O-]
InChI:   InChI=1/C15H12BrNO4S/c16-12-7-11(15(18)19)8-13(9-12)22(20,21)17-6-5-10-3-1-2-4-14(10)17/h1-4,7-9H,5-6H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.226 g/mol  logS: -4.62641  SlogP: 1.56397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21748  Sterimol/B1: 2.86576  Sterimol/B2: 5.06492  Sterimol/B3: 5.73784
  Sterimol/B4: 5.80968  Sterimol/L: 13.3429 
 
 Surface and Volume Properties
  Accessible surface: 519.219  Positive charged surface: 204.715  Negative charged surface: 314.504  Volume: 289.625
  Hydrophobic surface: 367.535  Hydrophilic surface: 151.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01365237
ENAMINE-ZINC03313209