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CHEMDIV-ZINC04101566

 MMsINC code: MMs00926262
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCCC(=O)NCCc1ccccc1
InChI:   InChI=1/C18H20N4O3S2/c23-17(19-13-11-14-6-2-1-3-7-14)10-5-12-20-27(24,25)16-9-4-8-15-18(16)22-26-21-15/h1-4,6-9,20H,5,10-13H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -3.81824  SlogP: 2.10867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358653  Sterimol/B1: 3.10655  Sterimol/B2: 4.711  Sterimol/B3: 4.7479
  Sterimol/B4: 4.96366  Sterimol/L: 20.9686 
 
 Surface and Volume Properties
  Accessible surface: 665.571  Positive charged surface: 400.907  Negative charged surface: 264.664  Volume: 353.5
  Hydrophobic surface: 441.575  Hydrophilic surface: 223.996
 
 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.