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ENAMINE-ZINC03566376

 MMsINC code: MMs01511674
Type: Neutral
Formula: C21H24N4O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)NCCc1ccc(OC)cc1)c1c(n[nH]c1C)C
InChI:   InChI=1/C21H24N4O4S/c1-14-20(15(2)24-23-14)30(27,28)25-19-7-5-4-6-18(19)21(26)22-13-12-16-8-10-17(29-3)11-9-16/h4-11,25H,12-13H2,1-3H3,(H,22,26)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.513 g/mol  logS: -4.13542  SlogP: 2.80841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638405  Sterimol/B1: 2.2899  Sterimol/B2: 4.06875  Sterimol/B3: 4.1848
  Sterimol/B4: 9.55773  Sterimol/L: 19.4467 
 
 Surface and Volume Properties
  Accessible surface: 676.937  Positive charged surface: 425.47  Negative charged surface: 251.467  Volume: 389
  Hydrophobic surface: 513.13  Hydrophilic surface: 163.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.