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ENAMINE-ZINC06549894

 MMsINC code: MMs01670818
Type: Neutral
Formula: C16H16BrNO3S
SMILES:   Brc1cc(S(=O)(=O)N2CCc3c2cccc3)c(OCC)cc1
InChI:   InChI=1/C16H16BrNO3S/c1-2-21-15-8-7-13(17)11-16(15)22(19,20)18-10-9-12-5-3-4-6-14(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)=64.6003 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: 0.140977  Sterimol/B1: 2.02762  Sterimol/B2: 3.1285  Sterimol/B3: 4.57295
  Sterimol/B4: 10.2939  Sterimol/L: 12.6393 
 
 Surface and Volume Properties
  Accessible surface: 546.824  Positive charged surface: 266.309  Negative charged surface: 280.515  Volume: 308
  Hydrophobic surface: 473.781  Hydrophilic surface: 73.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.