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PUBCHEM-ZINC03167286

 MMsINC code: MMs03004345
Type: Neutral
Formula: C29H28N6S2
SMILES:   s1c2c(nc1Sc1n(nc(C)c1\C=N\N1CCN(CC1)c1ccc(cc1)C)-c1ccccc1)cc
cc2
InChI:   InChI=1/C29H28N6S2/c1-21-12-14-23(15-13-21)33-16-18-34(19-17-33)30-20-25-22(2)32-35(24-8-4-3-5-9-24)28(25)37-29-31-26-10-6-7-11-27(26)36-29/h3-15,20H,16-19H2,1-2H3/b30-20+

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Potential Energy
Epot(MMFF94)=224.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.717 g/mol  logS: -8.51381  SlogP: 6.40614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910292  Sterimol/B1: 3.62803  Sterimol/B2: 5.76612  Sterimol/B3: 6.35719
  Sterimol/B4: 7.15672  Sterimol/L: 21.2032 
 
 Surface and Volume Properties
  Accessible surface: 856.908  Positive charged surface: 509.266  Negative charged surface: 347.642  Volume: 498.875
  Hydrophobic surface: 792.801  Hydrophilic surface: 64.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.