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ASINEX-ZINC03683650

 MMsINC code: MMs00289907
Type: Neutral
Formula: C10H11BrO3S
SMILES:   Brc1ccc(OC2CCS(=O)(=O)C2)cc1
InChI:   InChI=1/C10H11BrO3S/c11-8-1-3-9(4-2-8)14-10-5-6-15(12,13)7-10/h1-4,10H,5-7H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.165 g/mol  logS: -2.98743  SlogP: 2.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835258  Sterimol/B1: 2.83784  Sterimol/B2: 3.3816  Sterimol/B3: 3.72983
  Sterimol/B4: 4.61865  Sterimol/L: 13.5986 
 
 Surface and Volume Properties
  Accessible surface: 442.086  Positive charged surface: 184.901  Negative charged surface: 257.185  Volume: 216.5
  Hydrophobic surface: 358.526  Hydrophilic surface: 83.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.