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MAYBRIDGE-ZINC04325109

 MMsINC code: MMs02167154
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(N)c1cc(NC(=O)Nc2ccc(cc2)C(C)(C)C)ccc1
InChI:   InChI=1/C17H21N3O3S/c1-17(2,3)12-7-9-13(10-8-12)19-16(21)20-14-5-4-6-15(11-14)24(18,22)23/h4-11H,1-3H3,(H2,18,22,23)(H2,19,20,21)

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Potential Energy
Epot(MMFF94)=55.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -5.49824  SlogP: 3.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421551  Sterimol/B1: 2.39073  Sterimol/B2: 3.78724  Sterimol/B3: 4.54392
  Sterimol/B4: 4.92162  Sterimol/L: 19.0454 
 
 Surface and Volume Properties
  Accessible surface: 602.025  Positive charged surface: 349.473  Negative charged surface: 252.552  Volume: 321.75
  Hydrophobic surface: 356.133  Hydrophilic surface: 245.892
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02167155
MAYBRIDGE-ZINC04325109