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IBS-ZINC02414767

 MMsINC code: MMs01856422
Type: Neutral
Formula: C20H24N4OS2
SMILES:   s1c2c(nc(SC)nc2N2CCOCC2)c2c3c(CCC3)c(nc12)CCC
InChI:   InChI=1/C20H24N4OS2/c1-3-5-14-12-6-4-7-13(12)15-16-17(27-19(15)21-14)18(23-20(22-16)26-2)24-8-10-25-11-9-24/h3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.571 g/mol  logS: -7.34125  SlogP: 4.23911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335506  Sterimol/B1: 2.34203  Sterimol/B2: 2.60461  Sterimol/B3: 3.45754
  Sterimol/B4: 10.2956  Sterimol/L: 17.2657 
 
 Surface and Volume Properties
  Accessible surface: 640.199  Positive charged surface: 445.596  Negative charged surface: 189.285  Volume: 373.625
  Hydrophobic surface: 500.019  Hydrophilic surface: 140.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.