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ENAMINE-ZINC06609613

 MMsINC code: MMs01686084
Type: Neutral
Formula: C15H23N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc([N+](=O)[O-])c(NC(CC)CC)cc1
InChI:   InChI=1/C15H23N3O5S/c1-3-12(4-2)16-14-6-5-13(11-15(14)18(19)20)24(21,22)17-7-9-23-10-8-17/h5-6,11-12,16H,3-4,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.431 g/mol  logS: -3.23457  SlogP: 2.2162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906513  Sterimol/B1: 3.24145  Sterimol/B2: 4.88192  Sterimol/B3: 4.94407
  Sterimol/B4: 5.16208  Sterimol/L: 15.7052 
 
 Surface and Volume Properties
  Accessible surface: 576.7  Positive charged surface: 366.283  Negative charged surface: 210.416  Volume: 316.125
  Hydrophobic surface: 395.288  Hydrophilic surface: 181.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.