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ENAMINE-ZINC03169526

 MMsINC code: MMs01293778
Type: Neutral
Formula: C22H22N4O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CC2CCOC2)c1N)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O3S/c1-14-6-8-16(9-7-14)30(27,28)20-19-22(25-18-5-3-2-4-17(18)24-19)26(21(20)23)12-15-10-11-29-13-15/h2-9,15H,10-13,23H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.5866  SlogP: 3.61082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890033  Sterimol/B1: 2.16893  Sterimol/B2: 4.51442  Sterimol/B3: 6.32934
  Sterimol/B4: 8.671  Sterimol/L: 17.242 
 
 Surface and Volume Properties
  Accessible surface: 663.735  Positive charged surface: 405.903  Negative charged surface: 257.833  Volume: 383
  Hydrophobic surface: 533.771  Hydrophilic surface: 129.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.