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IBS-ZINC02242542

 MMsINC code: MMs01813875
Type: Neutral
Formula: C21H28N4O2S
SMILES:   s1c2c(ncnc2N(CC(O)C)CC(O)C)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C21H28N4O2S/c1-11(2)17-15-7-5-6-14(15)16-18-19(28-21(16)24-17)20(23-10-22-18)25(8-12(3)26)9-13(4)27/h10-13,26-27H,5-9H2,1-4H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -5.36252  SlogP: 3.41954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101124  Sterimol/B1: 2.49225  Sterimol/B2: 2.5161  Sterimol/B3: 6.90945
  Sterimol/B4: 7.7131  Sterimol/L: 16.8008 
 
 Surface and Volume Properties
  Accessible surface: 669.699  Positive charged surface: 486.511  Negative charged surface: 177.655  Volume: 385
  Hydrophobic surface: 446.199  Hydrophilic surface: 223.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.