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IFLAB-ZINC04139273

 MMsINC code: MMs02021529
Type: Neutral
Formula: C19H24N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1ccccc1C)C
InChI:   InChI=1/C19H24N2O2S/c1-14-6-3-4-7-16(14)19(22)20-15(2)18(17-8-5-13-24-17)21-9-11-23-12-10-21/h3-8,13,15,18H,9-12H2,1-2H3,(H,20,22)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -4.09608  SlogP: 3.34382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287212  Sterimol/B1: 3.28193  Sterimol/B2: 5.06665  Sterimol/B3: 6.10989
  Sterimol/B4: 6.44016  Sterimol/L: 13.0047 
 
 Surface and Volume Properties
  Accessible surface: 581.363  Positive charged surface: 380.217  Negative charged surface: 201.146  Volume: 338
  Hydrophobic surface: 536.772  Hydrophilic surface: 44.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021530
IFLAB-ZINC04139273