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PUBCHEM-ZINC00424915

 MMsINC code: MMs02681733
Type: Neutral
Formula: C18H20N2O3S
SMILES:   S=C1Nc2c(ccc(c2)C(OC)=O)C(=O)N1CCC=1CCCCC=1
InChI:   InChI=1/C18H20N2O3S/c1-23-17(22)13-7-8-14-15(11-13)19-18(24)20(16(14)21)10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -5.41595  SlogP: 3.5163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195378  Sterimol/B1: 2.58128  Sterimol/B2: 3.36296  Sterimol/B3: 3.53213
  Sterimol/B4: 5.83903  Sterimol/L: 19.6258 
 
 Surface and Volume Properties
  Accessible surface: 593.415  Positive charged surface: 391.731  Negative charged surface: 201.684  Volume: 321.5
  Hydrophobic surface: 432.627  Hydrophilic surface: 160.788
 
 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.