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PUBCHEM-ZINC03092748

 MMsINC code: MMs02992408
Type: Neutral
Formula: C9H10BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)NCC=C)cc1
InChI:   InChI=1/C9H10BrNO2S/c1-2-7-11-14(12,13)9-5-3-8(10)4-6-9/h2-6,11H,1,7H2

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Potential Energy
Epot(MMFF94)=-0.579162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.154 g/mol  logS: -2.80948  SlogP: 1.9134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165223  Sterimol/B1: 2.76935  Sterimol/B2: 2.79271  Sterimol/B3: 4.53672
  Sterimol/B4: 6.29744  Sterimol/L: 13.1374 
 
 Surface and Volume Properties
  Accessible surface: 434.213  Positive charged surface: 171.964  Negative charged surface: 262.249  Volume: 209.125
  Hydrophobic surface: 293.588  Hydrophilic surface: 140.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.