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PUBCHEM-ZINC06614804

 MMsINC code: MMs03819968
Type: Neutral
Formula: C17H20N2O2S
SMILES:   s1c(ccc1C)C(N1CCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C17H20N2O2S/c1-11-5-3-9-18-15(11)16(14-8-7-12(2)22-14)19-10-4-6-13(19)17(20)21/h3,5,7-9,13,16H,4,6,10H2,1-2H3,(H,20,21)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -2.74776  SlogP: 3.49384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313698  Sterimol/B1: 2.09791  Sterimol/B2: 4.04624  Sterimol/B3: 6.6387
  Sterimol/B4: 7.40503  Sterimol/L: 11.8093 
 
 Surface and Volume Properties
  Accessible surface: 523.724  Positive charged surface: 348.253  Negative charged surface: 175.47  Volume: 302.5
  Hydrophobic surface: 465.271  Hydrophilic surface: 58.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.