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IFLAB-ZINC02700732

 MMsINC code: MMs01996081
Type: Neutral
Formula: C17H26N2OS
SMILES:   S=C(N1CCOCC1)c1ccc(N(CCC)CCC)cc1
InChI:   InChI=1/C17H26N2OS/c1-3-9-18(10-4-2)16-7-5-15(6-8-16)17(21)19-11-13-20-14-12-19/h5-8H,3-4,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.474 g/mol  logS: -4.17377  SlogP: 3.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550864  Sterimol/B1: 2.25368  Sterimol/B2: 3.22604  Sterimol/B3: 3.54842
  Sterimol/B4: 9.05836  Sterimol/L: 15.9676 
 
 Surface and Volume Properties
  Accessible surface: 577.353  Positive charged surface: 411.395  Negative charged surface: 165.958  Volume: 319.875
  Hydrophobic surface: 451.208  Hydrophilic surface: 126.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.