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ENAMINE-ZINC02629849

 MMsINC code: MMs01261478
Type: Neutral
Formula: C25H23N3O6S
SMILES:   S(CC(=O)Nc1cc2OCOc2cc1)c1ncccc1C(OCC(=O)Nc1ccc(cc1)CC)=O
InChI:   InChI=1/C25H23N3O6S/c1-2-16-5-7-17(8-6-16)27-22(29)13-32-25(31)19-4-3-11-26-24(19)35-14-23(30)28-18-9-10-20-21(12-18)34-15-33-20/h3-12H,2,13-15H2,1H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.54 g/mol  logS: -6.77823  SlogP: 3.89897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103739  Sterimol/B1: 2.41972  Sterimol/B2: 3.53613  Sterimol/B3: 4.16821
  Sterimol/B4: 8.67002  Sterimol/L: 27.1427 
 
 Surface and Volume Properties
  Accessible surface: 821.623  Positive charged surface: 537.619  Negative charged surface: 284.004  Volume: 443.625
  Hydrophobic surface: 588.964  Hydrophilic surface: 232.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.