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CHEMBRIDGE-ZINC02868500

 MMsINC code: MMs00729886
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(CCOc1ccccc1)c1nnc(n1C)CNC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H22N4O3S/c1-24-18(14-21-19(25)15-8-10-16(26-2)11-9-15)22-23-20(24)28-13-12-27-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -5.14148  SlogP: 3.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325022  Sterimol/B1: 2.14834  Sterimol/B2: 2.53529  Sterimol/B3: 5.75945
  Sterimol/B4: 8.38905  Sterimol/L: 22.3797 
 
 Surface and Volume Properties
  Accessible surface: 716.141  Positive charged surface: 456.779  Negative charged surface: 259.361  Volume: 376
  Hydrophobic surface: 577.599  Hydrophilic surface: 138.542
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.