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IBS-ZINC01303403

 MMsINC code: MMs01766727
Type: Ionized
Formula: C21H18NO3S-
SMILES:   s1c(NC(=O)C(c2ccccc2)c2ccccc2)c(cc1CC)C(=O)[O-]
InChI:   InChI=1/C21H19NO3S/c1-2-16-13-17(21(24)25)20(26-16)22-19(23)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,22,23)(H,24,25)/p-1

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Potential Energy
Epot(MMFF94)=62.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.76882  SlogP: 3.44457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141674  Sterimol/B1: 4.02645  Sterimol/B2: 4.10444  Sterimol/B3: 5.03333
  Sterimol/B4: 7.72695  Sterimol/L: 15.3613 
 
 Surface and Volume Properties
  Accessible surface: 629.988  Positive charged surface: 338.63  Negative charged surface: 291.358  Volume: 348.5
  Hydrophobic surface: 506.51  Hydrophilic surface: 123.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01766726
IBS-ZINC01303403