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COMGENEX-ZINC04197939

 MMsINC code: MMs01130475
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(Oc1cc(ccc1)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CC(C)C)(=O)(=O)C
InChI:   InChI=1/C19H22N2O6S/c1-14(2)12-20(19(22)16-7-5-8-17(11-16)21(23)24)13-15-6-4-9-18(10-15)27-28(3,25)26/h4-11,14H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -4.98737  SlogP: 3.498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122373  Sterimol/B1: 2.79987  Sterimol/B2: 2.86505  Sterimol/B3: 5.5406
  Sterimol/B4: 8.98619  Sterimol/L: 16.1148 
 
 Surface and Volume Properties
  Accessible surface: 627.267  Positive charged surface: 296.76  Negative charged surface: 330.507  Volume: 358.125
  Hydrophobic surface: 399.111  Hydrophilic surface: 228.156
 
 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.