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PUBCHEM-ZINC06247246

 MMsINC code: MMs03636921
Type: Neutral
Formula: C18H22N2O2S
SMILES:   s1c(ccc1CC)C(N1CCCC1C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C18H22N2O2S/c1-3-13-7-9-16(23-13)17(14-8-6-12(2)11-19-14)20-10-4-5-15(20)18(21)22/h6-9,11,15,17H,3-5,10H2,1-2H3,(H,21,22)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -2.94953  SlogP: 3.74779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168746  Sterimol/B1: 2.54471  Sterimol/B2: 2.72184  Sterimol/B3: 5.17711
  Sterimol/B4: 9.39671  Sterimol/L: 13.6323 
 
 Surface and Volume Properties
  Accessible surface: 573.599  Positive charged surface: 408.346  Negative charged surface: 165.253  Volume: 320.875
  Hydrophobic surface: 486.457  Hydrophilic surface: 87.142
 
 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


MMs03636922
PUBCHEM-ZINC06247246