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IFLAB-ZINC02709329

 MMsINC code: MMs01997914
Type: Neutral
Formula: C24H27N5O5S2
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn
2)C)cc1
InChI:   InChI=1/C24H27N5O5S2/c1-18-14-15-25-24(26-18)28-35(31,32)21-12-8-20(9-13-21)27-23(30)19-6-10-22(11-7-19)36(33,34)29-16-4-2-3-5-17-29/h6-15H,2-5,16-17H2,1H3,(H,27,30)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.642 g/mol  logS: -5.70418  SlogP: 3.40282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341791  Sterimol/B1: 2.43297  Sterimol/B2: 2.48238  Sterimol/B3: 6.02475
  Sterimol/B4: 8.24871  Sterimol/L: 23.2479 
 
 Surface and Volume Properties
  Accessible surface: 788.866  Positive charged surface: 468.074  Negative charged surface: 320.792  Volume: 462.75
  Hydrophobic surface: 595.926  Hydrophilic surface: 192.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.