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COMGENEX-ZINC04797054

 MMsINC code: MMs01162369
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CCC(C)C)(=O)(=O)
C
InChI:   InChI=1/C20H24N2O6S/c1-15(2)11-12-21(20(23)17-5-4-6-18(13-17)22(24)25)14-16-7-9-19(10-8-16)28-29(3,26)27/h4-10,13,15H,11-12,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.518 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: 0.0753978  Sterimol/B1: 2.17512  Sterimol/B2: 2.37428  Sterimol/B3: 5.26981
  Sterimol/B4: 9.43324  Sterimol/L: 17.8801 
 
 Surface and Volume Properties
  Accessible surface: 644.782  Positive charged surface: 327.809  Negative charged surface: 316.973  Volume: 375.875
  Hydrophobic surface: 433.44  Hydrophilic surface: 211.342
 
 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.