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PUBCHEM-ZINC04202283

 MMsINC code: MMs03098692
Type: Neutral
Formula: C9H13BrN2O2S
SMILES:   BrCCCNS(=O)(=O)c1cc(N)ccc1
InChI:   InChI=1/C9H13BrN2O2S/c10-5-2-6-12-15(13,14)9-4-1-3-8(11)7-9/h1,3-4,7,12H,2,5-6,11H2

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Potential Energy
Epot(MMFF94)=6.94869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.185 g/mol  logS: -2.23904  SlogP: 1.3321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142064  Sterimol/B1: 2.52256  Sterimol/B2: 3.72849  Sterimol/B3: 4.53213
  Sterimol/B4: 6.349  Sterimol/L: 14.1302 
 
 Surface and Volume Properties
  Accessible surface: 464.114  Positive charged surface: 232.529  Negative charged surface: 231.585  Volume: 224.5
  Hydrophobic surface: 224.043  Hydrophilic surface: 240.071
 
 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.