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ENAMINE-ZINC03265662

 MMsINC code: MMs01339496
Type: Neutral
Formula: C20H21N3O5S2
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChI:   InChI=1/C20H21N3O5S2/c1-13-3-5-15(30(25,26)23-7-9-28-10-8-23)12-16(13)19(24)22-20-21-17-6-4-14(27-2)11-18(17)29-20/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.536 g/mol  logS: -5.37106  SlogP: 2.88652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236152  Sterimol/B1: 2.22768  Sterimol/B2: 2.54651  Sterimol/B3: 4.60996
  Sterimol/B4: 9.55194  Sterimol/L: 20.9698 
 
 Surface and Volume Properties
  Accessible surface: 691.223  Positive charged surface: 444.382  Negative charged surface: 246.841  Volume: 385.125
  Hydrophobic surface: 556.305  Hydrophilic surface: 134.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.