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PUBCHEM-ZINC02060203

 MMsINC code: MMs02867642
Type: Neutral
Formula: C20H19NO3S2
SMILES:   s1cccc1-c1csc(NC(=O)c2ccc(cc2)C(C)(C)C)c1C(O)=O
InChI:   InChI=1/C20H19NO3S2/c1-20(2,3)13-8-6-12(7-9-13)17(22)21-18-16(19(23)24)14(11-26-18)15-5-4-10-25-15/h4-11H,1-3H3,(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=97.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -7.35779  SlogP: 5.7246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254475  Sterimol/B1: 2.40387  Sterimol/B2: 4.37893  Sterimol/B3: 4.7576
  Sterimol/B4: 4.82003  Sterimol/L: 19.2461 
 
 Surface and Volume Properties
  Accessible surface: 629.892  Positive charged surface: 310.699  Negative charged surface: 319.192  Volume: 351.5
  Hydrophobic surface: 469.44  Hydrophilic surface: 160.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02867643
PUBCHEM-ZINC02060203