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PUBCHEM-ZINC05980079

 MMsINC code: MMs03475423
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1cc(nc1C(OCC)=O)-c1n(Cc2ccc(cc2)C)c(C)c(c1)C(=O)N
InChI:   InChI=1/C20H21N3O3S/c1-4-26-20(25)19-22-16(11-27-19)17-9-15(18(21)24)13(3)23(17)10-14-7-5-12(2)6-8-14/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)=132.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.30381  SlogP: 3.81874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783229  Sterimol/B1: 3.7468  Sterimol/B2: 3.91403  Sterimol/B3: 5.54867
  Sterimol/B4: 8.26031  Sterimol/L: 16.8724 
 
 Surface and Volume Properties
  Accessible surface: 648.195  Positive charged surface: 373.068  Negative charged surface: 275.127  Volume: 358
  Hydrophobic surface: 440.612  Hydrophilic surface: 207.583
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.