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CHEMDIV-ZINC06914885

 MMsINC code: MMs01060655
Type: Neutral
Formula: C19H24N2O2S2
SMILES:   s1c(ccc1N1CCSc2c1cccc2)C(=O)NCCCOC(C)C
InChI:   InChI=1/C19H24N2O2S2/c1-14(2)23-12-5-10-20-19(22)17-8-9-18(25-17)21-11-13-24-16-7-4-3-6-15(16)21/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.545 g/mol  logS: -5.56928  SlogP: 4.5368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669866  Sterimol/B1: 3.61171  Sterimol/B2: 4.77672  Sterimol/B3: 5.38969
  Sterimol/B4: 5.77659  Sterimol/L: 18.9935 
 
 Surface and Volume Properties
  Accessible surface: 670.156  Positive charged surface: 432.276  Negative charged surface: 237.881  Volume: 360.625
  Hydrophobic surface: 531.354  Hydrophilic surface: 138.802
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.