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IFLAB-ZINC04504634

 MMsINC code: MMs02056323
Type: Neutral
Formula: C13H16BrNO3S
SMILES:   Brc1ccc(cc1)C(=O)N(CC)C1CCS(=O)(=O)C1
InChI:   InChI=1/C13H16BrNO3S/c1-2-15(12-7-8-19(17,18)9-12)13(16)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.245 g/mol  logS: -3.3044  SlogP: 2.0983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10081  Sterimol/B1: 2.17777  Sterimol/B2: 3.52483  Sterimol/B3: 3.60309
  Sterimol/B4: 7.02806  Sterimol/L: 15.4608 
 
 Surface and Volume Properties
  Accessible surface: 503.122  Positive charged surface: 231.114  Negative charged surface: 272.007  Volume: 271.5
  Hydrophobic surface: 395.86  Hydrophilic surface: 107.262
 
 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.