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PUBCHEM-ZINC02830364

 MMsINC code: MMs02933202
Type: Neutral
Formula: C20H24N4O5S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCNC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C20H24N4O5S2/c1-3-24(4-2)31(28,29)16-11-9-15(10-12-16)20(25)22-14-13-21-19-17-7-5-6-8-18(17)30(26,27)23-19/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.567 g/mol  logS: -4.53568  SlogP: 1.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244606  Sterimol/B1: 2.39993  Sterimol/B2: 3.10805  Sterimol/B3: 5.34132
  Sterimol/B4: 6.86768  Sterimol/L: 22.8972 
 
 Surface and Volume Properties
  Accessible surface: 725.559  Positive charged surface: 395.483  Negative charged surface: 330.077  Volume: 406.625
  Hydrophobic surface: 473.922  Hydrophilic surface: 251.637
 
 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.