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ASINEX-ZINC00915349

 MMsINC code: MMs00218085
Type: Neutral
Formula: C21H19N3O3S
SMILES:   S(CC(=O)NCc1ccc(OC)cc1)c1nc2c(cc1C#N)cc(OC)cc2
InChI:   InChI=1/C21H19N3O3S/c1-26-17-5-3-14(4-6-17)12-23-20(25)13-28-21-16(11-22)9-15-10-18(27-2)7-8-19(15)24-21/h3-10H,12-13H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.69824  SlogP: 3.79858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261503  Sterimol/B1: 2.70704  Sterimol/B2: 2.95714  Sterimol/B3: 4.71236
  Sterimol/B4: 10.0147  Sterimol/L: 19.685 
 
 Surface and Volume Properties
  Accessible surface: 695.669  Positive charged surface: 450.408  Negative charged surface: 240.34  Volume: 368.625
  Hydrophobic surface: 508.145  Hydrophilic surface: 187.524
 
 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.