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COMGENEX-ZINC04910080

 MMsINC code: MMs01167243
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CCC(C)C)(=O)(=O)
C
InChI:   InChI=1/C20H24N2O6S/c1-15(2)12-13-21(20(23)17-6-8-18(9-7-17)22(24)25)14-16-4-10-19(11-5-16)28-29(3,26)27/h4-11,15H,12-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -5.81604  SlogP: 3.8881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804374  Sterimol/B1: 2.37847  Sterimol/B2: 2.46771  Sterimol/B3: 5.34505
  Sterimol/B4: 9.34664  Sterimol/L: 17.9856 
 
 Surface and Volume Properties
  Accessible surface: 655.646  Positive charged surface: 327.55  Negative charged surface: 328.096  Volume: 375.625
  Hydrophobic surface: 424.374  Hydrophilic surface: 231.272
 
 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.