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PUBCHEM-ZINC00596743

 MMsINC code: MMs02711209
Type: Neutral
Formula: C25H24N2O4S
SMILES:   s1c(c(nc1-c1n(ccc1)CC(OCC)=O)-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C25H24N2O4S/c1-4-31-22(28)16-27-15-5-6-21(27)25-26-23(17-7-11-19(29-2)12-8-17)24(32-25)18-9-13-20(30-3)14-10-18/h5-15H,4,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -6.8727  SlogP: 5.7923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0803987  Sterimol/B1: 2.88341  Sterimol/B2: 2.96908  Sterimol/B3: 5.14149
  Sterimol/B4: 10.2047  Sterimol/L: 16.9138 
 
 Surface and Volume Properties
  Accessible surface: 745.26  Positive charged surface: 505.759  Negative charged surface: 239.501  Volume: 428.5
  Hydrophobic surface: 645.794  Hydrophilic surface: 99.466
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.