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NCID-ZINC05822837

 MMsINC code: MMs02502728
Type: Neutral
Formula: C26H30N2O7S
SMILES:   S1c2c(Oc3c1cc(cc3C(=O)NCCC(OCC)=O)C)c(cc(c2)C)C(=O)NCCC(OCC)
=O
InChI:   InChI=1/C26H30N2O7S/c1-5-33-21(29)7-9-27-25(31)17-11-15(3)13-19-23(17)35-24-18(12-16(4)14-20(24)36-19)26(32)28-10-8-22(30)34-6-2/h11-14H,5-10H2,1-4H3,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.599 g/mol  logS: -6.65808  SlogP: 3.92634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01997  Sterimol/B1: 2.30622  Sterimol/B2: 2.69925  Sterimol/B3: 3.20948
  Sterimol/B4: 14.6488  Sterimol/L: 17.0847 
 
 Surface and Volume Properties
  Accessible surface: 878.171  Positive charged surface: 598.937  Negative charged surface: 279.234  Volume: 476.375
  Hydrophobic surface: 664.987  Hydrophilic surface: 213.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.