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ENAMINE-ZINC03339194

 MMsINC code: MMs01382028
Type: Neutral
Formula: C24H25N5O3S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CCCc2c3c([nH]c2)cccc3)
cc1
InChI:   InChI=1/C24H25N5O3S/c1-16-14-23(27-17(2)26-16)29-33(31,32)20-12-10-19(11-13-20)28-24(30)9-5-6-18-15-25-22-8-4-3-7-21(18)22/h3-4,7-8,10-15,25H,5-6,9H2,1-2H3,(H,28,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.562 g/mol  logS: -4.97157  SlogP: 4.33691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061143  Sterimol/B1: 2.46021  Sterimol/B2: 4.65738  Sterimol/B3: 5.09327
  Sterimol/B4: 7.14982  Sterimol/L: 22.4617 
 
 Surface and Volume Properties
  Accessible surface: 764.913  Positive charged surface: 453.73  Negative charged surface: 306.693  Volume: 428.875
  Hydrophobic surface: 563.829  Hydrophilic surface: 201.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.