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NCID-ZINC04642956

 MMsINC code: MMs02392435
Type: Neutral
Formula: C8H9BrN2S
SMILES:   Brc1ccc(cc1)CSC(N)=N
InChI:   InChI=1/C8H9BrN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)

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Potential Energy
Epot(MMFF94)=-2.27537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.144 g/mol  logS: -3.97599  SlogP: 2.84217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727837  Sterimol/B1: 2.4204  Sterimol/B2: 2.81305  Sterimol/B3: 3.48316
  Sterimol/B4: 4.81621  Sterimol/L: 14.0654 
 
 Surface and Volume Properties
  Accessible surface: 410.789  Positive charged surface: 195.361  Negative charged surface: 215.428  Volume: 189.375
  Hydrophobic surface: 251.489  Hydrophilic surface: 159.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.