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PUBCHEM-ZINC02815213

 MMsINC code: MMs02932015
Type: Neutral
Formula: C26H30N2O4S2
SMILES:   S(Cc1ccc(cc1)C)CCNC(=O)C(N(S(=O)(=O)C)c1ccc(Oc2ccccc2)cc1)C
InChI:   InChI=1/C26H30N2O4S2/c1-20-9-11-22(12-10-20)19-33-18-17-27-26(29)21(2)28(34(3,30)31)23-13-15-25(16-14-23)32-24-7-5-4-6-8-24/h4-16,21H,17-19H2,1-3H3,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.668 g/mol  logS: -6.81463  SlogP: 5.25782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670899  Sterimol/B1: 4.75235  Sterimol/B2: 4.81394  Sterimol/B3: 4.95278
  Sterimol/B4: 9.41534  Sterimol/L: 21.8441 
 
 Surface and Volume Properties
  Accessible surface: 845.246  Positive charged surface: 491.26  Negative charged surface: 353.986  Volume: 473.625
  Hydrophobic surface: 711.523  Hydrophilic surface: 133.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.