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IFLAB-ZINC01510087

 MMsINC code: MMs01984953
Type: Neutral
Formula: C24H24N4O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc
2
InChI:   InChI=1/C24H24N4O3S/c1-3-28(4-2)32(30,31)18-15-13-17(14-16-18)24(29)27-20-10-6-5-9-19(20)23-25-21-11-7-8-12-22(21)26-23/h5-16H,3-4H2,1-2H3,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -7.02821  SlogP: 4.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520731  Sterimol/B1: 2.35177  Sterimol/B2: 5.98673  Sterimol/B3: 6.39627
  Sterimol/B4: 7.66473  Sterimol/L: 18.1221 
 
 Surface and Volume Properties
  Accessible surface: 705.048  Positive charged surface: 398.931  Negative charged surface: 306.116  Volume: 418.375
  Hydrophobic surface: 555.497  Hydrophilic surface: 149.551
 
 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.