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IBS-ZINC02221244

 MMsINC code: MMs01807178
Type: Neutral
Formula: C23H23N5OS2
SMILES:   s1c2c(ncnc2SCC(=O)Nc2ncccc2)c2c3c(CCC3)c(nc12)CC(C)C
InChI:   InChI=1/C23H23N5OS2/c1-13(2)10-16-14-6-5-7-15(14)19-20-21(31-22(19)27-16)23(26-12-25-20)30-11-18(29)28-17-8-3-4-9-24-17/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,24,28,29)

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Potential Energy
Epot(MMFF94)=89.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.603 g/mol  logS: -8.08539  SlogP: 5.05241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141117  Sterimol/B1: 2.32704  Sterimol/B2: 3.2697  Sterimol/B3: 3.54821
  Sterimol/B4: 8.41897  Sterimol/L: 22.4283 
 
 Surface and Volume Properties
  Accessible surface: 725.19  Positive charged surface: 488.706  Negative charged surface: 231.061  Volume: 412.625
  Hydrophobic surface: 527.011  Hydrophilic surface: 198.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.