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IBS-ZINC01267798

 MMsINC code: MMs01765194
Type: Neutral
Formula: C21H24N6O2S2
SMILES:   s1c2c(nc1SCC(Cn1c3c(nc1N1CCCC1)N(C)C(=O)NC3=O)C)cccc2
InChI:   InChI=1/C21H24N6O2S2/c1-13(12-30-21-22-14-7-3-4-8-15(14)31-21)11-27-16-17(25(2)20(29)24-18(16)28)23-19(27)26-9-5-6-10-26/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=66.0812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.595 g/mol  logS: -6.38198  SlogP: 4.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484228  Sterimol/B1: 3.02288  Sterimol/B2: 3.63549  Sterimol/B3: 4.63854
  Sterimol/B4: 8.55414  Sterimol/L: 20.1322 
 
 Surface and Volume Properties
  Accessible surface: 705.453  Positive charged surface: 462.535  Negative charged surface: 242.919  Volume: 408.625
  Hydrophobic surface: 487.834  Hydrophilic surface: 217.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.