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ASINEX-ZINC00849070

 MMsINC code: MMs00191505
Type: Tautomer
Formula: C22H20N2O3S
SMILES:   s1c2c(nc1N1C(C(C(=O)C)=C(O)C1=O)c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C22H20N2O3S/c1-12(2)14-8-10-15(11-9-14)19-18(13(3)25)20(26)21(27)24(19)22-23-16-6-4-5-7-17(16)28-22/h4-12,19,26H,1-3H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -6.71713  SlogP: 5.0042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123784  Sterimol/B1: 2.34391  Sterimol/B2: 3.84653  Sterimol/B3: 3.88343
  Sterimol/B4: 10.5771  Sterimol/L: 15.4044 
 
 Surface and Volume Properties
  Accessible surface: 633.253  Positive charged surface: 370.711  Negative charged surface: 262.542  Volume: 364.125
  Hydrophobic surface: 454.443  Hydrophilic surface: 178.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00191504
ASINEX-ZINC00849070