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PUBCHEM-ZINC02938824

 MMsINC code: MMs02963011
Type: Neutral
Formula: C21H28N2O4S
SMILES:   S(=O)(=O)(NC(CC(=O)NC(CC)C)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O4S/c1-5-16(3)22-21(24)14-20(17-8-10-18(27-4)11-9-17)23-28(25,26)19-12-6-15(2)7-13-19/h6-13,16,20,23H,5,14H2,1-4H3,(H,22,24)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -4.42574  SlogP: 3.42352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123766  Sterimol/B1: 2.49111  Sterimol/B2: 3.91136  Sterimol/B3: 5.23965
  Sterimol/B4: 10.3095  Sterimol/L: 16.9588 
 
 Surface and Volume Properties
  Accessible surface: 674.758  Positive charged surface: 451.611  Negative charged surface: 223.148  Volume: 390
  Hydrophobic surface: 543.57  Hydrophilic surface: 131.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.