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IFLAB-ZINC04570308

 MMsINC code: MMs02060560
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChI:   InChI=1/C20H23N3O3S2/c1-13-6-4-5-11-23(13)28(25,26)17-9-7-16(8-10-17)19(24)22-20-18(12-21)14(2)15(3)27-20/h7-10,13H,4-6,11H2,1-3H3,(H,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=110.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.13959  SlogP: 4.05202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384044  Sterimol/B1: 3.5611  Sterimol/B2: 4.03554  Sterimol/B3: 4.58917
  Sterimol/B4: 5.78901  Sterimol/L: 19.3726 
 
 Surface and Volume Properties
  Accessible surface: 655.98  Positive charged surface: 373.402  Negative charged surface: 282.578  Volume: 380
  Hydrophobic surface: 497.946  Hydrophilic surface: 158.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.