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ASINEX-ZINC00812752

 MMsINC code: MMs00176225
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C21H17N3O3S/c1-27-17-10-6-5-9-16(17)23-19(25)12-24-13-22-20-15(21(24)26)11-18(28-20)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -6.38874  SlogP: 4.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351871  Sterimol/B1: 2.99304  Sterimol/B2: 3.87143  Sterimol/B3: 4.26769
  Sterimol/B4: 5.8173  Sterimol/L: 20.3506 
 
 Surface and Volume Properties
  Accessible surface: 649.784  Positive charged surface: 376.462  Negative charged surface: 273.322  Volume: 356
  Hydrophobic surface: 535.333  Hydrophilic surface: 114.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.