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NCID-ZINC05201568

 MMsINC code: MMs02447566
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(C)c1ccc(OC(=O)C(NC(=O)C(NC(OCc2ccccc2)=O)CO)C)cc1
InChI:   InChI=1/C21H24N2O6S/c1-14(20(26)29-16-8-10-17(30-2)11-9-16)22-19(25)18(12-24)23-21(27)28-13-15-6-4-3-5-7-15/h3-11,14,18,24H,12-13H2,1-2H3,(H,22,25)(H,23,27)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -5.06697  SlogP: 2.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322777  Sterimol/B1: 1.969  Sterimol/B2: 3.13732  Sterimol/B3: 4.31165
  Sterimol/B4: 7.29371  Sterimol/L: 24.3471 
 
 Surface and Volume Properties
  Accessible surface: 764.9  Positive charged surface: 448.413  Negative charged surface: 316.488  Volume: 400.375
  Hydrophobic surface: 539.831  Hydrophilic surface: 225.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.