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ENAMINE-ZINC03312166

 MMsINC code: MMs01364636
Type: Neutral
Formula: C21H22N4O6S
SMILES:   S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)CNC(=O)c2ccccc2OC)cc1
InChI:   InChI=1/C21H22N4O6S/c1-13-14(2)24-31-21(13)25-32(28,29)16-10-8-15(9-11-16)23-19(26)12-22-20(27)17-6-4-5-7-18(17)30-3/h4-11,25H,12H2,1-3H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -4.67113  SlogP: 2.46934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326945  Sterimol/B1: 2.14608  Sterimol/B2: 5.0943  Sterimol/B3: 5.21467
  Sterimol/B4: 6.14784  Sterimol/L: 21.5983 
 
 Surface and Volume Properties
  Accessible surface: 741.376  Positive charged surface: 449.848  Negative charged surface: 291.528  Volume: 401.375
  Hydrophobic surface: 540.584  Hydrophilic surface: 200.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.