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PUBCHEM-ZINC05981468

 MMsINC code: MMs03476123
Type: Neutral
Formula: C20H20N4O4S2
SMILES:   S(CC(=O)NC1CCS(=O)(=O)C1)c1nc2c(cccc2)c(c1)C(=O)c1nccn1C
InChI:   InChI=1/C20H20N4O4S2/c1-24-8-7-21-20(24)19(26)15-10-18(23-16-5-3-2-4-14(15)16)29-11-17(25)22-13-6-9-30(27,28)12-13/h2-5,7-8,10,13H,6,9,11-12H2,1H3,(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.536 g/mol  logS: -4.34329  SlogP: 1.9539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183571  Sterimol/B1: 3.41317  Sterimol/B2: 3.83247  Sterimol/B3: 4.64986
  Sterimol/B4: 8.5483  Sterimol/L: 20.0057 
 
 Surface and Volume Properties
  Accessible surface: 702.572  Positive charged surface: 432.329  Negative charged surface: 264.704  Volume: 384.625
  Hydrophobic surface: 490.176  Hydrophilic surface: 212.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.