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CHEMBRIDGE-ZINC02812864

 MMsINC code: MMs00717496
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1cc(\C=C\2/SC(=NC/2=O)NC(=O)C)c(OCC)cc1
InChI:   InChI=1/C14H13BrN2O3S/c1-3-20-11-5-4-10(15)6-9(11)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)=78.6797 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: 0.0174065  Sterimol/B1: 2.35635  Sterimol/B2: 2.43385  Sterimol/B3: 3.18185
  Sterimol/B4: 8.94348  Sterimol/L: 16.9565 
 
 Surface and Volume Properties
  Accessible surface: 569.585  Positive charged surface: 283.668  Negative charged surface: 285.917  Volume: 291
  Hydrophobic surface: 389.445  Hydrophilic surface: 180.14
 
 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.