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NIH-ZINC02938865

 MMsINC code: MMs02525043
Type: Neutral
Formula: C23H26N2O6S
SMILES:   S(=O)(=O)(NC(CC(=O)NCc1occc1)c1cccc(OC)c1OC)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O6S/c1-16-9-11-18(12-10-16)32(27,28)25-20(14-22(26)24-15-17-6-5-13-31-17)19-7-4-8-21(29-2)23(19)30-3/h4-13,20,25H,14-15H2,1-3H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.535 g/mol  logS: -5.1394  SlogP: 3.69322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854603  Sterimol/B1: 3.26237  Sterimol/B2: 4.69882  Sterimol/B3: 5.49315
  Sterimol/B4: 7.64075  Sterimol/L: 19.0124 
 
 Surface and Volume Properties
  Accessible surface: 711.592  Positive charged surface: 458.019  Negative charged surface: 253.574  Volume: 424.125
  Hydrophobic surface: 581.213  Hydrophilic surface: 130.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.