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COMGENEX-ZINC04589378

 MMsINC code: MMs01150073
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CCCC)(=O)(=O)C
InChI:   InChI=1/C19H22N2O6S/c1-3-4-13-20(19(22)16-7-9-17(10-8-16)21(23)24)14-15-5-11-18(12-6-15)27-28(2,25)26/h5-12H,3-4,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -5.30082  SlogP: 3.6421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695032  Sterimol/B1: 2.12172  Sterimol/B2: 3.51346  Sterimol/B3: 4.06383
  Sterimol/B4: 9.84705  Sterimol/L: 17.9864 
 
 Surface and Volume Properties
  Accessible surface: 643.943  Positive charged surface: 320.307  Negative charged surface: 323.637  Volume: 360.25
  Hydrophobic surface: 425.169  Hydrophilic surface: 218.774
 
 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.