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PUBCHEM-ZINC02843000

 MMsINC code: MMs02935789
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCc1ccccc1)cccc2)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H26N2O5S/c1-31-23-13-12-21(15-24(23)32-2)33(29,30)27-17-20-11-7-6-10-19(20)14-22(27)25(28)26-16-18-8-4-3-5-9-18/h3-13,15,22H,14,16-17H2,1-2H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -5.29144  SlogP: 3.66857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16717  Sterimol/B1: 2.26042  Sterimol/B2: 2.28475  Sterimol/B3: 6.97092
  Sterimol/B4: 10.744  Sterimol/L: 18.0344 
 
 Surface and Volume Properties
  Accessible surface: 731.351  Positive charged surface: 484.148  Negative charged surface: 247.202  Volume: 430.75
  Hydrophobic surface: 642.21  Hydrophilic surface: 89.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.