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CHEMBLOCK-ZINC00969143

 MMsINC code: MMs00509626
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S=C1N\C(=N/c2ccccc2)\C2(N1c1cc(ccc1)C(O)=O)CCCCC2
InChI:   InChI=1/C21H21N3O2S/c25-18(26)15-8-7-11-17(14-15)24-20(27)23-19(21(24)12-5-2-6-13-21)22-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,25,26)(H,22,23,27)

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Potential Energy
Epot(MMFF94)=546.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -6.68942  SlogP: 4.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652999  Sterimol/B1: 3.51588  Sterimol/B2: 3.83338  Sterimol/B3: 4.3885
  Sterimol/B4: 6.56725  Sterimol/L: 16.7798 
 
 Surface and Volume Properties
  Accessible surface: 585.914  Positive charged surface: 332.233  Negative charged surface: 253.681  Volume: 344.25
  Hydrophobic surface: 419.434  Hydrophilic surface: 166.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00509627
CHEMBLOCK-ZINC00969143