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PUBCHEM-ZINC06207681

 MMsINC code: MMs03615461
Type: Neutral
Formula: C21H25N3O3S
SMILES:   S(=O)(=O)(N\N=C\C=C/1\N(c2c(cccc2)C\1(C)C)C)c1ccc(OCC)cc1
InChI:   InChI=1/C21H25N3O3S/c1-5-27-16-10-12-17(13-11-16)28(25,26)23-22-15-14-20-21(2,3)18-8-6-7-9-19(18)24(20)4/h6-15,23H,5H2,1-4H3/b20-14+,22-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -5.00286  SlogP: 3.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685366  Sterimol/B1: 2.37312  Sterimol/B2: 2.80602  Sterimol/B3: 5.33526
  Sterimol/B4: 9.26524  Sterimol/L: 19.1369 
 
 Surface and Volume Properties
  Accessible surface: 696.388  Positive charged surface: 425.567  Negative charged surface: 270.82  Volume: 380.625
  Hydrophobic surface: 531.513  Hydrophilic surface: 164.875
 
 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.