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PUBCHEM-ZINC06271730

 MMsINC code: MMs03651390
Type: Neutral
Formula: C26H27N4O2S+
SMILES:   S(CC(=O)Nc1ccc(cc1)C(CC)C)c1nc2c(cccc2)c(c1)C(=O)c1[n+](cc[n
H]1)C
InChI:   InChI=1/C26H26N4O2S/c1-4-17(2)18-9-11-19(12-10-18)28-23(31)16-33-24-15-21(20-7-5-6-8-22(20)29-24)25(32)26-27-13-14-30(26)3/h5-15,17H,4,16H2,1-3H3,(H,28,31)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.594 g/mol  logS: -7.70056  SlogP: 5.2219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263932  Sterimol/B1: 3.01629  Sterimol/B2: 3.70575  Sterimol/B3: 5.55259
  Sterimol/B4: 7.94819  Sterimol/L: 23.0614 
 
 Surface and Volume Properties
  Accessible surface: 791.246  Positive charged surface: 538.656  Negative charged surface: 249.675  Volume: 444.375
  Hydrophobic surface: 542.486  Hydrophilic surface: 248.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.