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ASINEX-ZINC05017752

 MMsINC code: MMs00436800
Type: Neutral
Formula: C10H13BrN2OS
SMILES:   Brc1cc(CSC(N)=N)c(OCC)cc1
InChI:   InChI=1/C10H13BrN2OS/c1-2-14-9-4-3-8(11)5-7(9)6-15-10(12)13/h3-5H,2,6H2,1H3,(H3,12,13)

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Potential Energy
Epot(MMFF94)=8.33226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.197 g/mol  logS: -4.35358  SlogP: 3.24087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815263  Sterimol/B1: 2.17757  Sterimol/B2: 2.90207  Sterimol/B3: 3.38624
  Sterimol/B4: 10.3855  Sterimol/L: 12.1633 
 
 Surface and Volume Properties
  Accessible surface: 483.42  Positive charged surface: 264.404  Negative charged surface: 219.017  Volume: 230.375
  Hydrophobic surface: 302.037  Hydrophilic surface: 181.383
 
 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.