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PUBCHEM-ZINC06625365

 MMsINC code: MMs03827672
Type: Neutral
Formula: C18H20N2O2S
SMILES:   S(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C18H20N2O2S/c1-23-14-9-7-13(8-10-14)17(15-5-2-3-11-19-15)20-12-4-6-16(20)18(21)22/h2-3,5,7-11,16-17H,4,6,12H2,1H3,(H,21,22)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -3.48863  SlogP: 3.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210411  Sterimol/B1: 2.6473  Sterimol/B2: 5.47087  Sterimol/B3: 5.84242
  Sterimol/B4: 6.32665  Sterimol/L: 13.8659 
 
 Surface and Volume Properties
  Accessible surface: 556.644  Positive charged surface: 363.266  Negative charged surface: 193.378  Volume: 315.875
  Hydrophobic surface: 449.741  Hydrophilic surface: 106.903
 
 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


MMs03827673
PUBCHEM-ZINC06625365