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CHEMBRIDGE-ZINC02852285

 MMsINC code: MMs00727076
Type: Neutral
Formula: C16H15BrN2O2S
SMILES:   Brc1cc(ccc1)C(=O)NC(=S)Nc1cc(ccc1O)CC
InChI:   InChI=1/C16H15BrN2O2S/c1-2-10-6-7-14(20)13(8-10)18-16(22)19-15(21)11-4-3-5-12(17)9-11/h3-9,20H,2H2,1H3,(H2,18,19,21,22)

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Potential Energy
Epot(MMFF94)=121.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.278 g/mol  logS: -6.53594  SlogP: 3.84387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414279  Sterimol/B1: 2.44132  Sterimol/B2: 2.9168  Sterimol/B3: 4.7065
  Sterimol/B4: 6.96535  Sterimol/L: 16.6123 
 
 Surface and Volume Properties
  Accessible surface: 589.968  Positive charged surface: 286.562  Negative charged surface: 303.406  Volume: 312.75
  Hydrophobic surface: 414.312  Hydrophilic surface: 175.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.