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CHEMSTAR-ZINC02939966

 MMsINC code: MMs01082556
Type: Neutral
Formula: C10H9BrN2OS
SMILES:   Brc1ccc(\N=C/2\SCC(=O)N\2C)cc1
InChI:   InChI=1/C10H9BrN2OS/c1-13-9(14)6-15-10(13)12-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3/b12-10+

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Potential Energy
Epot(MMFF94)=42.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.165 g/mol  logS: -4.25013  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15699  Sterimol/B1: 2.66917  Sterimol/B2: 3.26107  Sterimol/B3: 3.97793
  Sterimol/B4: 5.03809  Sterimol/L: 13.1729 
 
 Surface and Volume Properties
  Accessible surface: 420.657  Positive charged surface: 189.671  Negative charged surface: 230.985  Volume: 215.5
  Hydrophobic surface: 306.948  Hydrophilic surface: 113.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.