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CHEMBRIDGE-ZINC04826411

 MMsINC code: MMs00794095
Type: Neutral
Formula: C12H14BrNOS
SMILES:   Brc1ccc(cc1)CSCC(=O)NC1CC1
InChI:   InChI=1/C12H14BrNOS/c13-10-3-1-9(2-4-10)7-16-8-12(15)14-11-5-6-11/h1-4,11H,5-8H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=48.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.22 g/mol  logS: -4.16566  SlogP: 3.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463221  Sterimol/B1: 2.44038  Sterimol/B2: 3.18555  Sterimol/B3: 3.72439
  Sterimol/B4: 4.8886  Sterimol/L: 17.5585 
 
 Surface and Volume Properties
  Accessible surface: 517.895  Positive charged surface: 270.372  Negative charged surface: 247.523  Volume: 252.125
  Hydrophobic surface: 392.228  Hydrophilic surface: 125.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.