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NCID-ZINC05081018

 MMsINC code: MMs02437476
Type: Neutral
Formula: C22H20BrNO2S
SMILES:   Brc1ccc(cc1)C(SCC(N)C(O)=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20BrNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=154.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.377 g/mol  logS: -6.66371  SlogP: 5.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437744  Sterimol/B1: 2.47922  Sterimol/B2: 3.87655  Sterimol/B3: 6.15748
  Sterimol/B4: 9.02905  Sterimol/L: 15.5807 
 
 Surface and Volume Properties
  Accessible surface: 633.159  Positive charged surface: 306.132  Negative charged surface: 327.027  Volume: 379
  Hydrophobic surface: 485.743  Hydrophilic surface: 147.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02437477
NCID-ZINC05081018