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PUBCHEM-ZINC05980081

 MMsINC code: MMs03475425
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1cc(nc1C(OCC)=O)-c1n(Cc2ccc(OC)cc2)c(C)c(c1)C(=O)N
InChI:   InChI=1/C20H21N3O4S/c1-4-27-20(25)19-22-16(11-28-19)17-9-15(18(21)24)12(2)23(17)10-13-5-7-14(26-3)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.88027  SlogP: 3.51892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765235  Sterimol/B1: 3.55547  Sterimol/B2: 4.114  Sterimol/B3: 4.53335
  Sterimol/B4: 8.94347  Sterimol/L: 17.5981 
 
 Surface and Volume Properties
  Accessible surface: 660.098  Positive charged surface: 405.083  Negative charged surface: 255.015  Volume: 365.75
  Hydrophobic surface: 443.942  Hydrophilic surface: 216.156
 
 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.