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IBS-ZINC02389472

 MMsINC code: MMs01848867
Type: Neutral
Formula: C23H24N4O2S
SMILES:   s1c2c(ncnc2NCCOC)c2c3CC(OCc3c(nc12)-c1ccccc1)(C)C
InChI:   InChI=1/C23H24N4O2S/c1-23(2)11-15-16(12-29-23)18(14-7-5-4-6-8-14)27-22-17(15)19-20(30-22)21(26-13-25-19)24-9-10-28-3/h4-8,13H,9-12H2,1-3H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -6.71004  SlogP: 5.08247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384838  Sterimol/B1: 2.074  Sterimol/B2: 3.79475  Sterimol/B3: 4.55017
  Sterimol/B4: 9.22023  Sterimol/L: 18.3095 
 
 Surface and Volume Properties
  Accessible surface: 693.42  Positive charged surface: 495.373  Negative charged surface: 190.884  Volume: 395.625
  Hydrophobic surface: 533.669  Hydrophilic surface: 159.751
 
 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.