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CHEMBLOCK-ZINC04008657

 MMsINC code: MMs00541470
Type: Neutral
Formula: C13H15BrN2O3S2
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OCCSC)=O
InChI:   InChI=1/C13H15BrN2O3S2/c1-7-10(12(17)19-5-6-20-2)11(16-13(18)15-7)8-3-4-9(14)21-8/h3-4,11H,5-6H2,1-2H3,(H2,15,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=28.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.31 g/mol  logS: -4.71776  SlogP: 3.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937332  Sterimol/B1: 2.30306  Sterimol/B2: 4.09788  Sterimol/B3: 4.26217
  Sterimol/B4: 9.13008  Sterimol/L: 15.2859 
 
 Surface and Volume Properties
  Accessible surface: 560.507  Positive charged surface: 270.16  Negative charged surface: 290.347  Volume: 300.75
  Hydrophobic surface: 404.877  Hydrophilic surface: 155.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.