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IFLAB-ZINC01212669

 MMsINC code: MMs01983605
Type: Neutral
Formula: C18H16BrNO3S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(cc2)CC)c2c(cccc2)c1O
InChI:   InChI=1/C18H16BrNO3S/c1-2-12-7-9-13(10-8-12)24(22,23)20-17-11-16(19)18(21)15-6-4-3-5-14(15)17/h3-11,20-21H,2H2,1H3

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Potential Energy
Epot(MMFF94)=71.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.3 g/mol  logS: -6.64218  SlogP: 4.67107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248126  Sterimol/B1: 3.90064  Sterimol/B2: 4.70548  Sterimol/B3: 5.66028
  Sterimol/B4: 6.10426  Sterimol/L: 13.9264 
 
 Surface and Volume Properties
  Accessible surface: 572.251  Positive charged surface: 263.592  Negative charged surface: 299.743  Volume: 326.5
  Hydrophobic surface: 439.311  Hydrophilic surface: 132.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.