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PUBCHEM-ZINC02935635

 MMsINC code: MMs02962433
Type: Neutral
Formula: C10H12BrNO3S
SMILES:   Brc1cc(S(=O)(=O)NCC=C)ccc1OC
InChI:   InChI=1/C10H12BrNO3S/c1-3-6-12-16(13,14)8-4-5-10(15-2)9(11)7-8/h3-5,7,12H,1,6H2,2H3

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Potential Energy
Epot(MMFF94)=15.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.18 g/mol  logS: -2.85986  SlogP: 1.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139211  Sterimol/B1: 2.58329  Sterimol/B2: 3.20312  Sterimol/B3: 5.76265
  Sterimol/B4: 5.85707  Sterimol/L: 13.5688 
 
 Surface and Volume Properties
  Accessible surface: 477.141  Positive charged surface: 236.721  Negative charged surface: 240.42  Volume: 233.375
  Hydrophobic surface: 333.711  Hydrophilic surface: 143.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.