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ENAMINE-ZINC05342414

 MMsINC code: MMs01608109
Type: Neutral
Formula: C17H14BrNO2S
SMILES:   Brc1c2c(ccc1OCC(=O)NCc1sccc1)cccc2
InChI:   InChI=1/C17H14BrNO2S/c18-17-14-6-2-1-4-12(14)7-8-15(17)21-11-16(20)19-10-13-5-3-9-22-13/h1-9H,10-11H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=74.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.274 g/mol  logS: -6.15067  SlogP: 4.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168699  Sterimol/B1: 3.31642  Sterimol/B2: 3.42035  Sterimol/B3: 3.89435
  Sterimol/B4: 5.99542  Sterimol/L: 18.8212 
 
 Surface and Volume Properties
  Accessible surface: 591.234  Positive charged surface: 269.741  Negative charged surface: 310.422  Volume: 308.25
  Hydrophobic surface: 532.825  Hydrophilic surface: 58.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.