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PUBCHEM-ZINC02869056

 MMsINC code: MMs02947919
Type: Neutral
Formula: C22H26N2O7S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)C)c1cc(cc(c1)C)
C)C
InChI:   InChI=1/C22H26N2O7S/c1-13-9-14(2)11-17(10-13)24(32(6,28)29)15(3)20(25)23-19-12-16(21(26)30-4)7-8-18(19)22(27)31-5/h7-12,15H,1-6H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.523 g/mol  logS: -5.33338  SlogP: 2.66984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13277  Sterimol/B1: 2.84101  Sterimol/B2: 4.37691  Sterimol/B3: 6.49687
  Sterimol/B4: 9.49013  Sterimol/L: 15.0082 
 
 Surface and Volume Properties
  Accessible surface: 736.387  Positive charged surface: 491.404  Negative charged surface: 244.983  Volume: 420
  Hydrophobic surface: 585.716  Hydrophilic surface: 150.671
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.