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ASINEX-ZINC04853546

MMsINC code: MMs00383017

Type: Neutral
Formula: C17H11BrO2S
SMILES:   Brc1cc(ccc1)-c1oc(cc1)\C=C\C(=O)c1sccc1
InChI:   InChI=1/C17H11BrO2S/c18-13-4-1-3-12(11-13)16-9-7-14(20-16)6-8-15(19)17-5-2-10-21-17/h1-11H/b8-6+

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Potential Energy
Epot(MMFF94)=49.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.243 g/mol  logS: -7.00732  SlogP: 5.6667  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.98739e-07  Sterimol/B1: 2.17822  Sterimol/B2: 2.19178  Sterimol/B3: 2.53216
  Sterimol/B4: 7.85562  Sterimol/L: 18.339 
 
 Surface and Volume Properties
  Accessible surface: 570.326  Positive charged surface: 212.619  Negative charged surface: 357.706  Volume: 294.25
  Hydrophobic surface: 530.948  Hydrophilic surface: 39.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.