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CHEMDIV-ZINC03621139

 MMsINC code: MMs00911589
Type: Neutral
Formula: C24H23N3O3S2
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1)C
InChI:   InChI=1/C24H23N3O3S2/c1-16-10-11-20-21(14-25)24(31-22(20)12-16)27-23(28)18-8-5-9-19(13-18)32(29,30)26-15-17-6-3-2-4-7-17/h2-9,13,16,26H,10-12,15H2,1H3,(H,27,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=67.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.598 g/mol  logS: -6.88072  SlogP: 4.74172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050335  Sterimol/B1: 2.59261  Sterimol/B2: 4.26972  Sterimol/B3: 5.1354
  Sterimol/B4: 8.96202  Sterimol/L: 20.2142 
 
 Surface and Volume Properties
  Accessible surface: 753.06  Positive charged surface: 417.559  Negative charged surface: 335.501  Volume: 421.875
  Hydrophobic surface: 546.103  Hydrophilic surface: 206.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.