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CHEMBLOCK-ZINC03208339

 MMsINC code: MMs00537731
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NNC(=O)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C19H20N4O3S2/c24-19(15-11-9-14(10-12-15)13-5-2-1-3-6-13)20-23-28(25,26)17-8-4-7-16-18(17)22-27-21-16/h1-8,14-15,23H,9-12H2,(H,20,24)/t14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.65642  SlogP: 2.9748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104159  Sterimol/B1: 2.7496  Sterimol/B2: 3.31117  Sterimol/B3: 5.26544
  Sterimol/B4: 7.06694  Sterimol/L: 16.8967 
 
 Surface and Volume Properties
  Accessible surface: 624.396  Positive charged surface: 354.397  Negative charged surface: 269.999  Volume: 359.5
  Hydrophobic surface: 431.917  Hydrophilic surface: 192.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.