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PUBCHEM-ZINC03228899

 MMsINC code: MMs03008753
Type: Neutral
Formula: C23H25N5OS2
SMILES:   s1c(\C=N\NC(=S)Nc2cc(C)c(cc2)C)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C23H25N5OS2/c1-16-8-9-19(14-17(16)2)25-22(30)27-24-15-20-21(18-6-4-3-5-7-18)26-23(31-20)28-10-12-29-13-11-28/h3-9,14-15H,10-13H2,1-2H3,(H2,25,27,30)/b24-15+

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Potential Energy
Epot(MMFF94)=191.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.619 g/mol  logS: -7.6566  SlogP: 4.58404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028046  Sterimol/B1: 2.96332  Sterimol/B2: 4.0509  Sterimol/B3: 6.6369
  Sterimol/B4: 7.83215  Sterimol/L: 18.6554 
 
 Surface and Volume Properties
  Accessible surface: 758.126  Positive charged surface: 470.288  Negative charged surface: 287.839  Volume: 426.625
  Hydrophobic surface: 606.043  Hydrophilic surface: 152.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.