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COMGENEX-ZINC00966432

 MMsINC code: MMs01128735
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(Cc1oc(cc1)C(=O)N1CC(CCC1)C(OCC)=O)c1oc2c(n1)cccc2
InChI:   InChI=1/C21H22N2O5S/c1-2-26-20(25)14-6-5-11-23(12-14)19(24)18-10-9-15(27-18)13-29-21-22-16-7-3-4-8-17(16)28-21/h3-4,7-10,14H,2,5-6,11-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -6.3948  SlogP: 4.3948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323938  Sterimol/B1: 3.05271  Sterimol/B2: 4.25578  Sterimol/B3: 4.67571
  Sterimol/B4: 6.07259  Sterimol/L: 22.7893 
 
 Surface and Volume Properties
  Accessible surface: 714.911  Positive charged surface: 454.03  Negative charged surface: 260.881  Volume: 378.375
  Hydrophobic surface: 538.063  Hydrophilic surface: 176.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.