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PUBCHEM-ZINC06089496

 MMsINC code: MMs03535382
Type: Neutral
Formula: C22H27N3O5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1
InChI:   InChI=1/C22H27N3O5S/c1-4-30-22(27)19-14(2)15(3)31-21(19)23-20(26)17-13-16(25(28)29)9-10-18(17)24-11-7-5-6-8-12-24/h9-10,13H,4-8,11-12H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.54 g/mol  logS: -6.17624  SlogP: 5.08254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759362  Sterimol/B1: 2.67979  Sterimol/B2: 5.152  Sterimol/B3: 5.35849
  Sterimol/B4: 9.35366  Sterimol/L: 15.0861 
 
 Surface and Volume Properties
  Accessible surface: 713.08  Positive charged surface: 428.796  Negative charged surface: 284.285  Volume: 408.625
  Hydrophobic surface: 556.589  Hydrophilic surface: 156.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.