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CHEMBLOCK-ZINC04594072

 MMsINC code: MMs00560357
Type: Neutral
Formula: C24H31NO4S
SMILES:   S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H31NO4S/c1-3-29-24(26)17-23(21-11-9-18(2)10-12-21)25-30(27,28)22-15-13-20(14-16-22)19-7-5-4-6-8-19/h9-16,19,23,25H,3-8,17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.581 g/mol  logS: -7.02996  SlogP: 5.11102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0641864  Sterimol/B1: 3.37712  Sterimol/B2: 3.60279  Sterimol/B3: 4.4321
  Sterimol/B4: 7.99859  Sterimol/L: 20.0324 
 
 Surface and Volume Properties
  Accessible surface: 705.39  Positive charged surface: 485.45  Negative charged surface: 219.941  Volume: 420.375
  Hydrophobic surface: 591.938  Hydrophilic surface: 113.452
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.