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ENAMINE-ZINC03552407

 MMsINC code: MMs01504317
Type: Neutral
Formula: C20H21N5O4S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(OCc1nc(nc(n1)N)Nc1ccccc1CC)=O
InChI:   InChI=1/C20H21N5O4S/c1-3-13-6-4-5-7-16(13)22-20-24-17(23-19(21)25-20)12-29-18(26)14-8-10-15(11-9-14)30(2,27)28/h4-11H,3,12H2,1-2H3,(H3,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=35.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.485 g/mol  logS: -5.79271  SlogP: 2.78667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652894  Sterimol/B1: 2.39432  Sterimol/B2: 2.6444  Sterimol/B3: 6.11177
  Sterimol/B4: 9.00821  Sterimol/L: 20.1117 
 
 Surface and Volume Properties
  Accessible surface: 709.573  Positive charged surface: 421.206  Negative charged surface: 288.367  Volume: 380.5
  Hydrophobic surface: 451.462  Hydrophilic surface: 258.111
 
 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.