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CHEMDIV-ZINC03032022

MMsINC code: MMs00905730

Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1CC(=O)Nc2cc(ccc12)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C17H20N2O2S/c20-16-11-22-15-7-6-13(10-14(15)19-16)17(21)18-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11H2,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.87069  SlogP: 3.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035665  Sterimol/B1: 2.97482  Sterimol/B2: 3.00221  Sterimol/B3: 3.94933
  Sterimol/B4: 5.02665  Sterimol/L: 19.0486 
 
 Surface and Volume Properties
  Accessible surface: 570.916  Positive charged surface: 367.918  Negative charged surface: 202.997  Volume: 302.25
  Hydrophobic surface: 405.307  Hydrophilic surface: 165.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.