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PUBCHEM-ZINC06162148

 MMsINC code: MMs03573619
Type: Neutral
Formula: C22H27N5O5S
SMILES:   S(CC(=O)Nc1ccccc1C(OCC)=O)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCCC
InChI:   InChI=1/C22H27N5O5S/c1-5-7-12-27-17-18(25(3)22(31)26(4)19(17)29)24-21(27)33-13-16(28)23-15-11-9-8-10-14(15)20(30)32-6-2/h8-11H,5-7,12-13H2,1-4H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.554 g/mol  logS: -6.06104  SlogP: 3.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596147  Sterimol/B1: 2.033  Sterimol/B2: 2.47754  Sterimol/B3: 6.20167
  Sterimol/B4: 10.673  Sterimol/L: 19.5012 
 
 Surface and Volume Properties
  Accessible surface: 794.529  Positive charged surface: 571.852  Negative charged surface: 222.677  Volume: 434.875
  Hydrophobic surface: 579.556  Hydrophilic surface: 214.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.