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CHEMBLOCK-ZINC03627924

 MMsINC code: MMs00539184
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(=O)NCCOc1ccccc1C)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O5S/c1-15-7-9-17(10-8-15)29(26,27)23-18(11-12-20(23)24)21(25)22-13-14-28-19-6-4-3-5-16(19)2/h3-10,18H,11-14H2,1-2H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.58828  SlogP: 2.17834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574335  Sterimol/B1: 2.21392  Sterimol/B2: 3.14264  Sterimol/B3: 4.87936
  Sterimol/B4: 8.76868  Sterimol/L: 18.5508 
 
 Surface and Volume Properties
  Accessible surface: 701.566  Positive charged surface: 410.293  Negative charged surface: 291.273  Volume: 384.375
  Hydrophobic surface: 595.022  Hydrophilic surface: 106.544
 
 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.