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ENAMINE-ZINC05425812

 MMsINC code: MMs01611553
Type: Neutral
Formula: C17H16BrNO2S
SMILES:   Brc1ccc(OCC(=O)NC2CCSc3c2cccc3)cc1
InChI:   InChI=1/C17H16BrNO2S/c18-12-5-7-13(8-6-12)21-11-17(20)19-15-9-10-22-16-4-2-1-3-14(15)16/h1-8,15H,9-11H2,(H,19,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=74.2532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.29 g/mol  logS: -5.83813  SlogP: 4.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545472  Sterimol/B1: 2.69446  Sterimol/B2: 3.41896  Sterimol/B3: 3.89739
  Sterimol/B4: 7.29001  Sterimol/L: 17.9423 
 
 Surface and Volume Properties
  Accessible surface: 585.246  Positive charged surface: 288.777  Negative charged surface: 296.469  Volume: 312.625
  Hydrophobic surface: 500.28  Hydrophilic surface: 84.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.