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ENAMINE-ZINC03888627

 MMsINC code: MMs01529710
Type: Neutral
Formula: C16H23N3O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc([N+](=O)[O-])c(N2CCC(CC2)C(O)=O)cc1
InChI:   InChI=1/C16H23N3O6S/c1-3-18(4-2)26(24,25)13-5-6-14(15(11-13)19(22)23)17-9-7-12(8-10-17)16(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.441 g/mol  logS: -2.9752  SlogP: 1.9263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840939  Sterimol/B1: 2.55382  Sterimol/B2: 3.67307  Sterimol/B3: 5.4658
  Sterimol/B4: 5.95578  Sterimol/L: 17.7968 
 
 Surface and Volume Properties
  Accessible surface: 594.712  Positive charged surface: 359.403  Negative charged surface: 235.309  Volume: 335
  Hydrophobic surface: 336.052  Hydrophilic surface: 258.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01529711
ENAMINE-ZINC03888627