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CHEMDIV-ZINC00260891

MMsINC code: MMs00847400

Type: Neutral
Formula: C19H24N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NCCC=1CCCCC=1)CC
InChI:   InChI=1/C19H24N2O2S/c1-2-21-16-12-15(8-9-17(16)24-13-18(21)22)19(23)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -5.09191  SlogP: 3.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364215  Sterimol/B1: 2.51965  Sterimol/B2: 3.11393  Sterimol/B3: 3.87494
  Sterimol/B4: 7.82046  Sterimol/L: 18.8715 
 
 Surface and Volume Properties
  Accessible surface: 612.507  Positive charged surface: 410.397  Negative charged surface: 202.11  Volume: 337.625
  Hydrophobic surface: 462.022  Hydrophilic surface: 150.485
 
 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.