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CHEMBRIDGE-ZINC02872846

 MMsINC code: MMs00730759
Type: Neutral
Formula: C8H11BrN2OS
SMILES:   Brc1sc(nc1)NC(=O)CCCC
InChI:   InChI=1/C8H11BrN2OS/c1-2-3-4-7(12)11-8-10-5-6(9)13-8/h5H,2-4H2,1H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=15.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.159 g/mol  logS: -3.69956  SlogP: 3.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212536  Sterimol/B1: 2.37517  Sterimol/B2: 2.37655  Sterimol/B3: 3.77209
  Sterimol/B4: 3.9599  Sterimol/L: 15.2856 
 
 Surface and Volume Properties
  Accessible surface: 435.01  Positive charged surface: 240.289  Negative charged surface: 194.721  Volume: 205.5
  Hydrophobic surface: 337.836  Hydrophilic surface: 97.174
 
 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.