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CHEMDIV-ZINC04760257

 MMsINC code: MMs00948154
Type: Neutral
Formula: C25H26N2O5S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C25H26N2O5S/c1-5-32-18-10-7-6-9-17(18)26-24(28)22-15-13-19(30-3)20(31-4)14-16(15)25(29)27(2)23(22)21-11-8-12-33-21/h6-14,22-23H,5H2,1-4H3,(H,26,28)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -5.5328  SlogP: 4.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234258  Sterimol/B1: 2.25569  Sterimol/B2: 5.31149  Sterimol/B3: 7.5744
  Sterimol/B4: 9.01348  Sterimol/L: 17.3366 
 
 Surface and Volume Properties
  Accessible surface: 733.176  Positive charged surface: 527.127  Negative charged surface: 206.05  Volume: 434.25
  Hydrophobic surface: 647.347  Hydrophilic surface: 85.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.