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ENAMINE-ZINC06549211

 MMsINC code: MMs01670507
Type: Neutral
Formula: C17H26N4O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(N(CC(=O)N(CC)CC)C)cc1
InChI:   InChI=1/C17H26N4O5S/c1-4-19(5-2)17(22)13-18(3)15-9-8-14(12-16(15)21(23)24)27(25,26)20-10-6-7-11-20/h8-9,12H,4-7,10-11,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.484 g/mol  logS: -3.28946  SlogP: 1.6839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940245  Sterimol/B1: 3.3699  Sterimol/B2: 4.89648  Sterimol/B3: 5.47044
  Sterimol/B4: 5.61168  Sterimol/L: 17.3343 
 
 Surface and Volume Properties
  Accessible surface: 647.273  Positive charged surface: 421.412  Negative charged surface: 225.861  Volume: 363.625
  Hydrophobic surface: 459.366  Hydrophilic surface: 187.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.