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ASINEX-ZINC00849069

 MMsINC code: MMs00191501
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.314 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: 0.154856  Sterimol/B1: 2.40705  Sterimol/B2: 3.19513  Sterimol/B3: 4.54265
  Sterimol/B4: 10.4703  Sterimol/L: 15.0504 
 
 Surface and Volume Properties
  Accessible surface: 628.838  Positive charged surface: 366.997  Negative charged surface: 261.841  Volume: 368.25
  Hydrophobic surface: 452.046  Hydrophilic surface: 176.792
 
 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:


MMs00191500
ASINEX-ZINC00849069