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ASINEX-ZINC04512081

 MMsINC code: MMs00346575
Type: Neutral
Formula: C18H16N2O2S
SMILES:   s1c2c(nc1-c1cc(NC(=O)C3OCCC3)ccc1)cccc2
InChI:   InChI=1/C18H16N2O2S/c21-17(15-8-4-10-22-15)19-13-6-3-5-12(11-13)18-20-14-7-1-2-9-16(14)23-18/h1-3,5-7,9,11,15H,4,8,10H2,(H,19,21)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3701 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: 0.0234596  Sterimol/B1: 2.97048  Sterimol/B2: 3.2  Sterimol/B3: 3.83501
  Sterimol/B4: 7.50186  Sterimol/L: 16.9637 
 
 Surface and Volume Properties
  Accessible surface: 573.903  Positive charged surface: 350.991  Negative charged surface: 222.912  Volume: 303.75
  Hydrophobic surface: 496.825  Hydrophilic surface: 77.078
 
 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.