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MAYBRIDGE-ZINC01030206

 MMsINC code: MMs02149350
Type: Ionized
Formula: C20H16NO3S2-
SMILES:   s1ccc(NC(=O)c2ccc(cc2)CSc2ccc(cc2)C)c1C(=O)[O-]
InChI:   InChI=1/C20H17NO3S2/c1-13-2-8-16(9-3-13)26-12-14-4-6-15(7-5-14)19(22)21-17-10-11-25-18(17)20(23)24/h2-11H,12H2,1H3,(H,21,22)(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=53.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.65461  SlogP: 4.23102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203043  Sterimol/B1: 2.78541  Sterimol/B2: 3.63856  Sterimol/B3: 4.94491
  Sterimol/B4: 4.98514  Sterimol/L: 21.0954 
 
 Surface and Volume Properties
  Accessible surface: 645.138  Positive charged surface: 303.477  Negative charged surface: 341.661  Volume: 347.75
  Hydrophobic surface: 501.434  Hydrophilic surface: 143.704
 
 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:


MMs02149349
MAYBRIDGE-ZINC01030206