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CHEMBRIDGE-ZINC01137636

 MMsINC code: MMs00668944
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1cc(ccc1OCC)\C=C\1/SC(=NC/1=O)NC(=O)C
InChI:   InChI=1/C14H13BrN2O3S/c1-3-20-11-5-4-9(6-10(11)15)7-12-13(19)17-14(21-12)16-8(2)18/h4-7H,3H2,1-2H3,(H,16,17,18,19)/b12-7-

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Potential Energy
Epot(MMFF94)=78.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.239 g/mol  logS: -5.04808  SlogP: 2.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013271  Sterimol/B1: 2.54575  Sterimol/B2: 2.66622  Sterimol/B3: 3.10531
  Sterimol/B4: 7.24162  Sterimol/L: 16.9736 
 
 Surface and Volume Properties
  Accessible surface: 566.135  Positive charged surface: 282.6  Negative charged surface: 283.535  Volume: 290.125
  Hydrophobic surface: 385.807  Hydrophilic surface: 180.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.