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PUBCHEM-ZINC05792087

 MMsINC code: MMs03387740
Type: Neutral
Formula: C22H22N5O2S+
SMILES:   s1cccc1-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)-c1ccc(cc1
)C(C)C
InChI:   InChI=1/C22H21N5O2S/c1-13(2)14-7-9-15(10-8-14)27-16(17-6-5-11-30-17)12-26-18-19(23-21(26)27)24(3)22(29)25(4)20(18)28/h5-13H,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -6.69678  SlogP: 4.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035151  Sterimol/B1: 2.40804  Sterimol/B2: 3.34467  Sterimol/B3: 3.55355
  Sterimol/B4: 11.0044  Sterimol/L: 17.7063 
 
 Surface and Volume Properties
  Accessible surface: 667.878  Positive charged surface: 469.677  Negative charged surface: 198.202  Volume: 387.5
  Hydrophobic surface: 498.127  Hydrophilic surface: 169.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.