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IBS-ZINC05164501

 MMsINC code: MMs01926835
Type: Neutral
Formula: C21H28N4O2S
SMILES:   s1c2c(ncnc2N(CC(O)C)CC(O)C)c2c3c(CCC3)c(nc12)CCC
InChI:   InChI=1/C21H28N4O2S/c1-4-6-16-14-7-5-8-15(14)17-18-19(28-21(17)24-16)20(23-11-22-18)25(9-12(2)26)10-13(3)27/h11-13,26-27H,4-10H2,1-3H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=137.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -5.67597  SlogP: 3.24861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685116  Sterimol/B1: 2.87167  Sterimol/B2: 3.37912  Sterimol/B3: 5.39429
  Sterimol/B4: 7.88347  Sterimol/L: 17.4981 
 
 Surface and Volume Properties
  Accessible surface: 671.367  Positive charged surface: 494.817  Negative charged surface: 170.984  Volume: 388.125
  Hydrophobic surface: 463.636  Hydrophilic surface: 207.731
 
 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.