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PUBCHEM-ZINC00962018

 MMsINC code: MMs02745041
Type: Neutral
Formula: C19H24N2O4S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)COCc1ccccc1)C(OCC)=O
InChI:   InChI=1/C19H24N2O4S/c1-4-25-19(23)16-13-26-17(20-16)10-21(14(2)3)18(22)12-24-11-15-8-6-5-7-9-15/h5-9,13-14H,4,10-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.477 g/mol  logS: -3.55329  SlogP: 3.8064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959173  Sterimol/B1: 2.5215  Sterimol/B2: 2.91924  Sterimol/B3: 4.40769
  Sterimol/B4: 12.0416  Sterimol/L: 15.6041 
 
 Surface and Volume Properties
  Accessible surface: 690.598  Positive charged surface: 429.935  Negative charged surface: 260.663  Volume: 358.875
  Hydrophobic surface: 536.238  Hydrophilic surface: 154.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.