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PUBCHEM-ZINC05476913

 MMsINC code: MMs03280472
Type: Neutral
Formula: C24H22N2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccc(cc1)-c1ccccc1)CC
InChI:   InChI=1/C24H22N2OS/c1-2-16-8-13-20-21(15-25)24(28-22(20)14-16)26-23(27)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-7,9-12,16H,2,8,13-14H2,1H3,(H,26,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=106.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.519 g/mol  logS: -8.21644  SlogP: 6.05392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00827899  Sterimol/B1: 2.21159  Sterimol/B2: 2.54861  Sterimol/B3: 3.77282
  Sterimol/B4: 7.71126  Sterimol/L: 22.0727 
 
 Surface and Volume Properties
  Accessible surface: 668.022  Positive charged surface: 366.801  Negative charged surface: 289.829  Volume: 378.5
  Hydrophobic surface: 547.679  Hydrophilic surface: 120.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.