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OTAVA-ZINC05234552

 MMsINC code: MMs02589653
Type: Neutral
Formula: C12H12BrNO3S
SMILES:   Brc1c2c(cccc2)c(S(=O)(=O)NCCO)cc1
InChI:   InChI=1/C12H12BrNO3S/c13-11-5-6-12(18(16,17)14-7-8-15)10-4-2-1-3-9(10)11/h1-6,14-15H,7-8H2

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Potential Energy
Epot(MMFF94)=37.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.202 g/mol  logS: -3.98859  SlogP: 1.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176723  Sterimol/B1: 2.46255  Sterimol/B2: 4.03654  Sterimol/B3: 4.46017
  Sterimol/B4: 7.31944  Sterimol/L: 12.6248 
 
 Surface and Volume Properties
  Accessible surface: 471.358  Positive charged surface: 224.691  Negative charged surface: 239.448  Volume: 250.375
  Hydrophobic surface: 350.72  Hydrophilic surface: 120.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.