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COMGENEX-ZINC04911133

 MMsINC code: MMs01167370
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1cc(nc1CN(C(=O)CSc1ccccc1)CCCOCC)C(OCC)=O
InChI:   InChI=1/C20H26N2O4S2/c1-3-25-12-8-11-22(19(23)15-27-16-9-6-5-7-10-16)13-18-21-17(14-28-18)20(24)26-4-2/h5-7,9-10,14H,3-4,8,11-13,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -4.47569  SlogP: 4.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551961  Sterimol/B1: 2.87332  Sterimol/B2: 2.89272  Sterimol/B3: 4.61291
  Sterimol/B4: 11.6238  Sterimol/L: 19.2864 
 
 Surface and Volume Properties
  Accessible surface: 756.204  Positive charged surface: 471.098  Negative charged surface: 285.106  Volume: 399.375
  Hydrophobic surface: 589.276  Hydrophilic surface: 166.928
 
 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.