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PUBCHEM-ZINC00961677

 MMsINC code: MMs02744910
Type: Neutral
Formula: C19H23N3O5S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccc(cc1)C(OCC)=O)C(OC)=O
InChI:   InChI=1/C19H23N3O5S/c1-5-27-17(23)13-6-8-14(9-7-13)20-19(25)22(12(2)3)10-16-21-15(11-28-16)18(24)26-4/h6-9,11-12H,5,10H2,1-4H3,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -3.68956  SlogP: 3.8153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046921  Sterimol/B1: 3.41182  Sterimol/B2: 3.77424  Sterimol/B3: 4.18317
  Sterimol/B4: 7.64329  Sterimol/L: 21.1054 
 
 Surface and Volume Properties
  Accessible surface: 694.054  Positive charged surface: 450.155  Negative charged surface: 243.899  Volume: 374.25
  Hydrophobic surface: 524.825  Hydrophilic surface: 169.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.