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ENAMINE-ZINC03334607

 MMsINC code: MMs01378960
Type: Neutral
Formula: C20H22N6O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(OCc1nc(nc(n1)N)Nc1ccccc1C)=O
InChI:   InChI=1/C20H22N6O4S/c1-13-7-4-5-10-16(13)22-20-24-17(23-19(21)25-20)12-30-18(27)14-8-6-9-15(11-14)31(28,29)26(2)3/h4-11H,12H2,1-3H3,(H3,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=22.1869 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: 0.0419125  Sterimol/B1: 2.18396  Sterimol/B2: 3.40354  Sterimol/B3: 4.40198
  Sterimol/B4: 8.19364  Sterimol/L: 21.7007 
 
 Surface and Volume Properties
  Accessible surface: 732.151  Positive charged surface: 475.574  Negative charged surface: 256.577  Volume: 393.25
  Hydrophobic surface: 493.761  Hydrophilic surface: 238.39
 
 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.