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ASINEX-ZINC02312715

 MMsINC code: MMs00268590
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C(OCC)=O)cc1)C
InChI:   InChI=1/C18H16N2O3S/c1-3-23-18(22)16(21)19-13-7-5-12(6-8-13)17-20-14-9-4-11(2)10-15(14)24-17/h4-10H,3H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -6.16704  SlogP: 3.77332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00787683  Sterimol/B1: 2.49183  Sterimol/B2: 2.54846  Sterimol/B3: 3.20769
  Sterimol/B4: 5.80543  Sterimol/L: 21.7809 
 
 Surface and Volume Properties
  Accessible surface: 613.135  Positive charged surface: 355.037  Negative charged surface: 258.098  Volume: 315.125
  Hydrophobic surface: 470.136  Hydrophilic surface: 142.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.