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ASINEX-ZINC00182971

 MMsINC code: MMs00086880
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)NC(C)=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C18H18N2O3S/c1-11-8-9-14(24-11)16-15(12(2)19-18(22)20-16)17(21)23-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3,(H2,19,20,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.40552  SlogP: 3.78972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156437  Sterimol/B1: 2.278  Sterimol/B2: 2.81495  Sterimol/B3: 4.94071
  Sterimol/B4: 9.283  Sterimol/L: 14.5636 
 
 Surface and Volume Properties
  Accessible surface: 559.693  Positive charged surface: 326.562  Negative charged surface: 233.13  Volume: 317.375
  Hydrophobic surface: 437.77  Hydrophilic surface: 121.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.