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ASINEX-ZINC04076137

 MMsINC code: MMs00302078
Type: Neutral
Formula: C17H11BrO2S
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C\C(=O)c1sccc1
InChI:   InChI=1/C17H11BrO2S/c18-13-5-3-12(4-6-13)16-10-8-14(20-16)7-9-15(19)17-2-1-11-21-17/h1-11H/b9-7+

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Potential Energy
Epot(MMFF94)=50.8232 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: 2.94145e-07  Sterimol/B1: 2.18485  Sterimol/B2: 2.18515  Sterimol/B3: 4.0303
  Sterimol/B4: 6.84964  Sterimol/L: 17.5488 
 
 Surface and Volume Properties
  Accessible surface: 567.13  Positive charged surface: 208.668  Negative charged surface: 358.462  Volume: 296.125
  Hydrophobic surface: 527.562  Hydrophilic surface: 39.568
 
 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.