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COMGENEX-ZINC04573986

 MMsINC code: MMs01148549
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)(=O)(=O)CC
InChI:   InChI=1/C19H22N2O6S/c1-4-28(25,26)27-18-7-5-6-15(12-18)13-20(14(2)3)19(22)16-8-10-17(11-9-16)21(23)24/h5-12,14H,4,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=293.335 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: 0.0609161  Sterimol/B1: 2.38693  Sterimol/B2: 2.75615  Sterimol/B3: 5.24543
  Sterimol/B4: 7.50684  Sterimol/L: 18.4339 
 
 Surface and Volume Properties
  Accessible surface: 621.785  Positive charged surface: 309.319  Negative charged surface: 312.466  Volume: 354.75
  Hydrophobic surface: 383.143  Hydrophilic surface: 238.642
 
 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.