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COMGENEX-ZINC06740174

 MMsINC code: MMs01199016
Type: Neutral
Formula: C18H22N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CC)C(C)C)C(OC)=O
InChI:   InChI=1/C18H22N2O3S/c1-5-13-6-8-14(9-7-13)17(21)20(12(2)3)10-16-19-15(11-24-16)18(22)23-4/h6-9,11-12H,5,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.07258  SlogP: 3.80927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128121  Sterimol/B1: 2.84958  Sterimol/B2: 4.59973  Sterimol/B3: 4.99978
  Sterimol/B4: 6.5478  Sterimol/L: 17.1198 
 
 Surface and Volume Properties
  Accessible surface: 610.482  Positive charged surface: 383.946  Negative charged surface: 226.536  Volume: 331.875
  Hydrophobic surface: 478.673  Hydrophilic surface: 131.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.