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PUBCHEM-ZINC05885396

 MMsINC code: MMs03428663
Type: Neutral
Formula: C15H17BrN2OS
SMILES:   BrC=1C(=O)NC(SC(CC)C)=NC=1Cc1ccccc1
InChI:   InChI=1/C15H17BrN2OS/c1-3-10(2)20-15-17-12(13(16)14(19)18-15)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=42.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.284 g/mol  logS: -5.85788  SlogP: 3.96197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941316  Sterimol/B1: 3.24424  Sterimol/B2: 3.66153  Sterimol/B3: 4.69471
  Sterimol/B4: 6.55081  Sterimol/L: 14.4738 
 
 Surface and Volume Properties
  Accessible surface: 521.276  Positive charged surface: 281.611  Negative charged surface: 239.665  Volume: 296.25
  Hydrophobic surface: 386.653  Hydrophilic surface: 134.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.