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NIH-ZINC04057652

 MMsINC code: MMs02529897
Type: Neutral
Formula: C24H27N5O5S
SMILES:   S(CC(=O)N1CCN(CC1)c1ccccc1)c1oc(nn1)CNC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H27N5O5S/c1-32-19-9-8-17(14-20(19)33-2)23(31)25-15-21-26-27-24(34-21)35-16-22(30)29-12-10-28(11-13-29)18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.576 g/mol  logS: -6.07317  SlogP: 2.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301354  Sterimol/B1: 2.34967  Sterimol/B2: 3.29168  Sterimol/B3: 5.43272
  Sterimol/B4: 9.50493  Sterimol/L: 24.3795 
 
 Surface and Volume Properties
  Accessible surface: 827.072  Positive charged surface: 546.208  Negative charged surface: 280.865  Volume: 451.5
  Hydrophobic surface: 601.528  Hydrophilic surface: 225.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.