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ENAMINE-ZINC01103664

 MMsINC code: MMs01238257
Type: Neutral
Formula: C21H22N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(OCC(C)C)cc2)cc1
InChI:   InChI=1/C21H22N4O4S/c1-15(2)14-29-18-8-4-16(5-9-18)20(26)24-17-6-10-19(11-7-17)30(27,28)25-21-22-12-3-13-23-21/h3-13,15H,14H2,1-2H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -5.30244  SlogP: 3.5645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229561  Sterimol/B1: 3.23348  Sterimol/B2: 3.7117  Sterimol/B3: 3.89909
  Sterimol/B4: 7.10292  Sterimol/L: 20.9224 
 
 Surface and Volume Properties
  Accessible surface: 701.716  Positive charged surface: 434.897  Negative charged surface: 266.82  Volume: 387.75
  Hydrophobic surface: 507.019  Hydrophilic surface: 194.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.