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COMGENEX-ZINC04197814

 MMsINC code: MMs01130444
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(CC)C)(=O)(=O)C
InChI:   InChI=1/C19H22N2O6S/c1-4-14(2)20(19(22)16-8-10-17(11-9-16)21(23)24)13-15-6-5-7-18(12-15)27-28(3,25)26/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=398.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -5.11281  SlogP: 3.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167272  Sterimol/B1: 3.16027  Sterimol/B2: 3.24145  Sterimol/B3: 5.69062
  Sterimol/B4: 6.78611  Sterimol/L: 16.2684 
 
 Surface and Volume Properties
  Accessible surface: 596.784  Positive charged surface: 292.519  Negative charged surface: 304.265  Volume: 349.25
  Hydrophobic surface: 378.532  Hydrophilic surface: 218.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.