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PUBCHEM-ZINC05485646

MMsINC code: MMs03283111

Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC2=C3C(=NC2=O)C=CC=C3)cc1
InChI:   InChI=1/C20H21N3O3S/c1-14-10-12-23(13-11-14)27(25,26)16-8-6-15(7-9-16)21-19-17-4-2-3-5-18(17)22-20(19)24/h2-9,14H,10-13H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.06798  SlogP: 2.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779122  Sterimol/B1: 2.80571  Sterimol/B2: 3.53763  Sterimol/B3: 4.35882
  Sterimol/B4: 6.45244  Sterimol/L: 17.9488 
 
 Surface and Volume Properties
  Accessible surface: 628.67  Positive charged surface: 371.481  Negative charged surface: 257.188  Volume: 352.875
  Hydrophobic surface: 463.658  Hydrophilic surface: 165.012
 
 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.