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COMGENEX-ZINC04527571

 MMsINC code: MMs01145513
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CC(C)C)(=O)(=O)C
C
InChI:   InChI=1/C20H24N2O6S/c1-4-29(26,27)28-19-11-5-16(6-12-19)14-21(13-15(2)3)20(23)17-7-9-18(10-8-17)22(24)25/h5-12,15H,4,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -5.31458  SlogP: 3.8881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0674621  Sterimol/B1: 3.14521  Sterimol/B2: 4.45549  Sterimol/B3: 5.17624
  Sterimol/B4: 5.80263  Sterimol/L: 19.0617 
 
 Surface and Volume Properties
  Accessible surface: 650.973  Positive charged surface: 325.61  Negative charged surface: 325.363  Volume: 372.875
  Hydrophobic surface: 411.393  Hydrophilic surface: 239.58
 
 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.