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COMGENEX-ZINC04489753

 MMsINC code: MMs01141300
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(CC)C)(=O)(=O)C
C
InChI:   InChI=1/C20H24N2O6S/c1-4-15(3)21(20(23)17-8-10-18(11-9-17)22(24)25)14-16-6-12-19(13-7-16)28-29(26,27)5-2/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=397.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -5.44002  SlogP: 4.0306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120154  Sterimol/B1: 2.86482  Sterimol/B2: 3.179  Sterimol/B3: 6.30209
  Sterimol/B4: 6.41651  Sterimol/L: 17.6961 
 
 Surface and Volume Properties
  Accessible surface: 625.714  Positive charged surface: 327.205  Negative charged surface: 298.508  Volume: 367.375
  Hydrophobic surface: 391.343  Hydrophilic surface: 234.371
 
 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.