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PUBCHEM-ZINC04667077

 MMsINC code: MMs03150388
Type: Neutral
Formula: C16H16BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)N2CCc3c2cccc3)cc1OCC
InChI:   InChI=1/C16H16BrNO3S/c1-2-21-16-11-13(7-8-14(16)17)22(19,20)18-10-9-12-5-3-4-6-15(12)18/h3-8,11H,2,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.278 g/mol  logS: -4.77415  SlogP: 3.59917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117033  Sterimol/B1: 3.09159  Sterimol/B2: 3.87193  Sterimol/B3: 4.60388
  Sterimol/B4: 7.97348  Sterimol/L: 13.2122 
 
 Surface and Volume Properties
  Accessible surface: 556.18  Positive charged surface: 288.603  Negative charged surface: 267.577  Volume: 308.5
  Hydrophobic surface: 479.426  Hydrophilic surface: 76.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.