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ASINEX-ZINC05003391

 MMsINC code: MMs00432875
Type: Neutral
Formula: C8H11BrN2OS
SMILES:   BrC(C(=O)Nc1scc(n1)C)(C)C
InChI:   InChI=1/C8H11BrN2OS/c1-5-4-13-7(10-5)11-6(12)8(2,3)9/h4H,1-3H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=34.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.159 g/mol  logS: -3.11968  SlogP: 2.98342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535588  Sterimol/B1: 2.83581  Sterimol/B2: 3.36595  Sterimol/B3: 4.09621
  Sterimol/B4: 4.49869  Sterimol/L: 13.0421 
 
 Surface and Volume Properties
  Accessible surface: 425.839  Positive charged surface: 205.659  Negative charged surface: 220.18  Volume: 202.125
  Hydrophobic surface: 262.564  Hydrophilic surface: 163.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.