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ENAMINE-ZINC05034775

 MMsINC code: MMs01577949
Type: Neutral
Formula: C21H24N2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1c(cccc1C(C)C)C(C)C)cccc2
InChI:   InChI=1/C21H24N2OS2/c1-13(2)15-8-7-9-16(14(3)4)20(15)23-19(24)12-25-21-22-17-10-5-6-11-18(17)26-21/h5-11,13-14H,12H2,1-4H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -8.07138  SlogP: 6.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590864  Sterimol/B1: 2.31841  Sterimol/B2: 2.63473  Sterimol/B3: 5.1823
  Sterimol/B4: 8.98694  Sterimol/L: 18.7215 
 
 Surface and Volume Properties
  Accessible surface: 661.104  Positive charged surface: 380.304  Negative charged surface: 280.8  Volume: 374.125
  Hydrophobic surface: 494.947  Hydrophilic surface: 166.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.