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IFLAB-ZINC04275311

 MMsINC code: MMs02034092
Type: Neutral
Formula: C23H23N3OS
SMILES:   s1c2c(CC(NC2(C)C)(C)C)c(C#N)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H23N3OS/c1-22(2)12-17-18(13-24)21(28-19(17)23(3,4)26-22)25-20(27)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,26H,12H2,1-4H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=103.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -6.93482  SlogP: 5.49615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336002  Sterimol/B1: 3.73895  Sterimol/B2: 3.96609  Sterimol/B3: 4.43196
  Sterimol/B4: 5.90738  Sterimol/L: 19.5264 
 
 Surface and Volume Properties
  Accessible surface: 651.943  Positive charged surface: 366.251  Negative charged surface: 273.747  Volume: 381.5
  Hydrophobic surface: 474.297  Hydrophilic surface: 177.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02034093
IFLAB-ZINC04275311