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PUBCHEM-ZINC03703009

 MMsINC code: MMs03049784
Type: Neutral
Formula: C20H18BrNOS
SMILES:   Brc1sc(cc1)C1NCCc2c1ccc(OCc1ccccc1)c2
InChI:   InChI=1/C20H18BrNOS/c21-19-9-8-18(24-19)20-17-7-6-16(12-15(17)10-11-22-20)23-13-14-4-2-1-3-5-14/h1-9,12,20,22H,10-11,13H2/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=81.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.34 g/mol  logS: -6.10375  SlogP: 5.68657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692692  Sterimol/B1: 3.84112  Sterimol/B2: 4.07613  Sterimol/B3: 5.46757
  Sterimol/B4: 6.21356  Sterimol/L: 17.1748 
 
 Surface and Volume Properties
  Accessible surface: 626.518  Positive charged surface: 312.093  Negative charged surface: 314.425  Volume: 345.125
  Hydrophobic surface: 600.098  Hydrophilic surface: 26.42
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03049785
PUBCHEM-ZINC03703009