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ASINEX-ZINC00467336

 MMsINC code: MMs00136053
Type: Neutral
Formula: C18H16N2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)C3OCCC3)cc1)cccc2
InChI:   InChI=1/C18H16N2O2S/c21-17(15-5-3-11-22-15)19-13-9-7-12(8-10-13)18-20-14-4-1-2-6-16(14)23-18/h1-2,4,6-10,15H,3,5,11H2,(H,19,21)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.65276  SlogP: 4.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140848  Sterimol/B1: 3.00514  Sterimol/B2: 3.07036  Sterimol/B3: 3.3121
  Sterimol/B4: 4.78745  Sterimol/L: 19.358 
 
 Surface and Volume Properties
  Accessible surface: 573.57  Positive charged surface: 346.317  Negative charged surface: 227.253  Volume: 303.5
  Hydrophobic surface: 495.866  Hydrophilic surface: 77.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.