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ENAMINE-ZINC03332523

 MMsINC code: MMs01377647
Type: Neutral
Formula: C20H22N6O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCc1nc(nc(n1)N)Nc1ccccc1C)=O
InChI:   InChI=1/C20H22N6O4S/c1-13-6-4-5-7-16(13)22-20-24-17(23-19(21)25-20)12-30-18(27)14-8-10-15(11-9-14)31(28,29)26(2)3/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.5 g/mol  logS: -5.05036  SlogP: 2.37952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500586  Sterimol/B1: 2.31413  Sterimol/B2: 2.81892  Sterimol/B3: 5.38148
  Sterimol/B4: 8.41217  Sterimol/L: 20.4711 
 
 Surface and Volume Properties
  Accessible surface: 731.617  Positive charged surface: 473.05  Negative charged surface: 258.567  Volume: 393.625
  Hydrophobic surface: 494.166  Hydrophilic surface: 237.451
 
 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.