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ENAMINE-ZINC03446651

 MMsINC code: MMs01447880
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C22H28N2O5S/c1-4-20(17-10-8-7-9-11-17)22(26)29-16-21(25)23-18-12-14-19(15-13-18)30(27,28)24(5-2)6-3/h7-15,20H,4-6,16H2,1-3H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -5.10948  SlogP: 3.3926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034149  Sterimol/B1: 2.5108  Sterimol/B2: 3.28255  Sterimol/B3: 4.79731
  Sterimol/B4: 6.9789  Sterimol/L: 22.6702 
 
 Surface and Volume Properties
  Accessible surface: 725.358  Positive charged surface: 450.858  Negative charged surface: 274.5  Volume: 412.875
  Hydrophobic surface: 547.147  Hydrophilic surface: 178.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.