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PUBCHEM-ZINC04790844

 MMsINC code: MMs03171687
Type: Neutral
Formula: C24H25N3O4S
SMILES:   s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChI:   InChI=1/C24H25N3O4S/c1-4-29-17-14-16(15-18(30-5-2)22(17)31-6-3)24(28)26-23-21(19-10-9-13-32-19)25-20-11-7-8-12-27(20)23/h7-15H,4-6H2,1-3H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=141.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -6.04747  SlogP: 5.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666006  Sterimol/B1: 2.51162  Sterimol/B2: 2.68478  Sterimol/B3: 4.79796
  Sterimol/B4: 11.0462  Sterimol/L: 16.8545 
 
 Surface and Volume Properties
  Accessible surface: 767.768  Positive charged surface: 478.924  Negative charged surface: 288.844  Volume: 424.875
  Hydrophobic surface: 642.916  Hydrophilic surface: 124.852
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.