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COMGENEX-ZINC04926843

 MMsINC code: MMs01170186
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)c1cc([N+](=O)[O-])ccc1)C(C)C)(=O)(=O)CC
InChI:   InChI=1/C19H22N2O6S/c1-4-28(25,26)27-18-10-5-7-15(11-18)13-20(14(2)3)19(22)16-8-6-9-17(12-16)21(23)24/h5-12,14H,4,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=299.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -5.23825  SlogP: 3.6405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0644384  Sterimol/B1: 2.17403  Sterimol/B2: 3.38633  Sterimol/B3: 5.40586
  Sterimol/B4: 7.16328  Sterimol/L: 18.2938 
 
 Surface and Volume Properties
  Accessible surface: 624.342  Positive charged surface: 309.886  Negative charged surface: 314.456  Volume: 352.625
  Hydrophobic surface: 385.53  Hydrophilic surface: 238.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.