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ASINEX-ZINC00814637

 MMsINC code: MMs00177776
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)Nc1ccccc1N1CCOCC1)COC)C
InChI:   InChI=1/C21H24N4O3S/c1-13-11-14(12-27-2)17-18(22)19(29-21(17)23-13)20(26)24-15-5-3-4-6-16(15)25-7-9-28-10-8-25/h3-6,11H,7-10,12,22H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.88394  SlogP: 3.68862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428226  Sterimol/B1: 2.3693  Sterimol/B2: 2.61064  Sterimol/B3: 5.03657
  Sterimol/B4: 9.7796  Sterimol/L: 17.3359 
 
 Surface and Volume Properties
  Accessible surface: 679.636  Positive charged surface: 481.093  Negative charged surface: 193.781  Volume: 380.875
  Hydrophobic surface: 575.76  Hydrophilic surface: 103.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.