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IFLAB-ZINC05183365

 MMsINC code: MMs02078543
Type: Neutral
Formula: C19H21N3O4S2
SMILES:   S\1c2cc(S(=O)(=O)N)ccc2N(CCC)/C/1=N/C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H21N3O4S2/c1-3-11-22-16-10-9-15(28(20,24)25)12-17(16)27-19(22)21-18(23)13-5-7-14(8-6-13)26-4-2/h5-10,12H,3-4,11H2,1-2H3,(H2,20,24,25)/b21-19-

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Potential Energy
Epot(MMFF94)=57.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -5.49463  SlogP: 3.2512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186961  Sterimol/B1: 2.06035  Sterimol/B2: 2.5829  Sterimol/B3: 3.61626
  Sterimol/B4: 9.02357  Sterimol/L: 20.9155 
 
 Surface and Volume Properties
  Accessible surface: 677.915  Positive charged surface: 391.98  Negative charged surface: 285.935  Volume: 369.875
  Hydrophobic surface: 417.712  Hydrophilic surface: 260.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02078544
IFLAB-ZINC05183365