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NIH-ZINC04144284

 MMsINC code: MMs02532792
Type: Ionized
Formula: C22H23N4O3S2+
SMILES:   s1c2c(nc1NC(=O)c1cc(S(=O)(=O)N3CCc4c3cccc4)ccc1)CC[NH+](C2)C
InChI:   InChI=1/C22H22N4O3S2/c1-25-11-10-18-20(14-25)30-22(23-18)24-21(27)16-6-4-7-17(13-16)31(28,29)26-12-9-15-5-2-3-8-19(15)26/h2-8,13H,9-12,14H2,1H3,(H,23,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.583 g/mol  logS: -5.0843  SlogP: 1.98394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553462  Sterimol/B1: 3.40901  Sterimol/B2: 4.45616  Sterimol/B3: 5.65307
  Sterimol/B4: 6.21278  Sterimol/L: 20.4581 
 
 Surface and Volume Properties
  Accessible surface: 697.682  Positive charged surface: 453.105  Negative charged surface: 244.577  Volume: 406.875
  Hydrophobic surface: 521.371  Hydrophilic surface: 176.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02532791
NIH-ZINC04144284