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CHEMBRIDGE-ZINC02862625

 MMsINC code: MMs00728733
Type: Neutral
Formula: C13H12BrClN2O2S
SMILES:   Brc1cc(Cl)c(OCCSC=2NC(=O)C=C(N=2)C)cc1
InChI:   InChI=1/C13H12BrClN2O2S/c1-8-6-12(18)17-13(16-8)20-5-4-19-11-3-2-9(14)7-10(11)15/h2-3,6-7H,4-5H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=21.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.674 g/mol  logS: -5.69  SlogP: 3.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0080947  Sterimol/B1: 2.37761  Sterimol/B2: 2.51229  Sterimol/B3: 2.81983
  Sterimol/B4: 6.47687  Sterimol/L: 18.0974 
 
 Surface and Volume Properties
  Accessible surface: 572.29  Positive charged surface: 251.703  Negative charged surface: 320.586  Volume: 288.75
  Hydrophobic surface: 444.574  Hydrophilic surface: 127.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.