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PUBCHEM-ZINC05728031

 MMsINC code: MMs03361132
Type: Neutral
Formula: C10H11BrN2S
SMILES:   Brc1cc2[nH]c(SCCC)nc2cc1
InChI:   InChI=1/C10H11BrN2S/c1-2-5-14-10-12-8-4-3-7(11)6-9(8)13-10/h3-4,6H,2,5H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=12.9724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.182 g/mol  logS: -5.04709  SlogP: 3.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148168  Sterimol/B1: 2.37493  Sterimol/B2: 2.37503  Sterimol/B3: 3.25972
  Sterimol/B4: 4.79534  Sterimol/L: 15.9021 
 
 Surface and Volume Properties
  Accessible surface: 455.325  Positive charged surface: 231.57  Negative charged surface: 223.755  Volume: 216.875
  Hydrophobic surface: 342.821  Hydrophilic surface: 112.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.