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PUBCHEM-ZINC01137634

 MMsINC code: MMs02777358
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)=66.7622 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: 0.0209397  Sterimol/B1: 2.49984  Sterimol/B2: 2.98783  Sterimol/B3: 3.51389
  Sterimol/B4: 6.78472  Sterimol/L: 17.5428 
 
 Surface and Volume Properties
  Accessible surface: 565.027  Positive charged surface: 284.099  Negative charged surface: 280.928  Volume: 291.375
  Hydrophobic surface: 388.173  Hydrophilic surface: 176.854
 
 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.