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PUBCHEM-ZINC06869395

 MMsINC code: MMs03883480
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1c(ccc1C(=O)Nc1ccc(OCC)cc1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C23H23N3O2S/c1-3-15-26-19-8-6-5-7-18(19)25-22(26)20-13-14-21(29-20)23(27)24-16-9-11-17(12-10-16)28-4-2/h5-14H,3-4,15H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=88.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -7.03628  SlogP: 6.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137776  Sterimol/B1: 2.18631  Sterimol/B2: 2.45017  Sterimol/B3: 3.44642
  Sterimol/B4: 8.52846  Sterimol/L: 22.5426 
 
 Surface and Volume Properties
  Accessible surface: 705.87  Positive charged surface: 426.531  Negative charged surface: 279.339  Volume: 390.125
  Hydrophobic surface: 592.321  Hydrophilic surface: 113.549
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.