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IFLAB-ZINC04346998

 MMsINC code: MMs02045640
Type: Neutral
Formula: C19H24N2O2S
SMILES:   s1c(nc(C)c1CCNC(=O)C1CCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H24N2O2S/c1-13-17(11-12-20-18(22)14-5-3-4-6-14)24-19(21-13)15-7-9-16(23-2)10-8-15/h7-10,14H,3-6,11-12H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -5.00376  SlogP: 3.97599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310633  Sterimol/B1: 2.12887  Sterimol/B2: 3.51389  Sterimol/B3: 3.67278
  Sterimol/B4: 7.78965  Sterimol/L: 20.7706 
 
 Surface and Volume Properties
  Accessible surface: 645.837  Positive charged surface: 451.409  Negative charged surface: 194.428  Volume: 340.875
  Hydrophobic surface: 580.653  Hydrophilic surface: 65.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.