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ENAMINE-ZINC00689524

 MMsINC code: MMs01235054
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N2C(=O)C(N3CCCCC3)CC2=O)cc1)C
InChI:   InChI=1/C23H23N3O2S/c1-15-5-10-18-20(13-15)29-22(24-18)16-6-8-17(9-7-16)26-21(27)14-19(23(26)28)25-11-3-2-4-12-25/h5-10,13,19H,2-4,11-12,14H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=92.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -6.39578  SlogP: 4.38952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049039  Sterimol/B1: 3.35363  Sterimol/B2: 3.96611  Sterimol/B3: 4.41045
  Sterimol/B4: 5.77088  Sterimol/L: 20.7748 
 
 Surface and Volume Properties
  Accessible surface: 666.71  Positive charged surface: 406.299  Negative charged surface: 260.411  Volume: 381.875
  Hydrophobic surface: 579.352  Hydrophilic surface: 87.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01235055
ENAMINE-ZINC00689524