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CHEMBLOCK-ZINC02315874

 MMsINC code: MMs00531132
Type: Neutral
Formula: C8H8Br2N2OS
SMILES:   BrC1(Br)CC1(C(=O)Nc1sccn1)C
InChI:   InChI=1/C8H8Br2N2OS/c1-7(4-8(7,9)10)5(13)12-6-11-2-3-14-6/h2-3H,4H2,1H3,(H,11,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.039 g/mol  logS: -3.61022  SlogP: 3.3976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.079253  Sterimol/B1: 2.12942  Sterimol/B2: 2.55962  Sterimol/B3: 4.63317
  Sterimol/B4: 5.68428  Sterimol/L: 12.8503 
 
 Surface and Volume Properties
  Accessible surface: 429.849  Positive charged surface: 163.585  Negative charged surface: 266.265  Volume: 224.125
  Hydrophobic surface: 358.326  Hydrophilic surface: 71.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.