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IBS-ZINC02306373

 MMsINC code: MMs01828511
Type: Neutral
Formula: C24H25N5O4S
SMILES:   S(=O)(=O)(N(CCc1ccccc1)CC(=O)N\N=C\c1cccnc1)c1ccc(NC(=O)C)cc
1
InChI:   InChI=1/C24H25N5O4S/c1-19(30)27-22-9-11-23(12-10-22)34(32,33)29(15-13-20-6-3-2-4-7-20)18-24(31)28-26-17-21-8-5-14-25-16-21/h2-12,14,16-17H,13,15,18H2,1H3,(H,27,30)(H,28,31)/b26-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.561 g/mol  logS: -4.25883  SlogP: 2.42367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125456  Sterimol/B1: 2.37262  Sterimol/B2: 3.47454  Sterimol/B3: 6.28204
  Sterimol/B4: 12.5396  Sterimol/L: 17.8931 
 
 Surface and Volume Properties
  Accessible surface: 790.024  Positive charged surface: 491.014  Negative charged surface: 299.011  Volume: 442.125
  Hydrophobic surface: 611.194  Hydrophilic surface: 178.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.