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ASINEX-ZINC04193250

 MMsINC code: MMs00316962
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)\C(=C\C2=Cc3c(OC2C)cccc3)\C#N)CC1
InChI:   InChI=1/C18H18N2O4S/c1-12-14(8-13-4-2-3-5-17(13)24-12)9-15(10-19)18(21)20-16-6-7-25(22,23)11-16/h2-5,8-9,12,16H,6-7,11H2,1H3,(H,20,21)/b15-9+/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -3.92741  SlogP: 1.60418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539037  Sterimol/B1: 2.20969  Sterimol/B2: 2.99109  Sterimol/B3: 4.50834
  Sterimol/B4: 7.09609  Sterimol/L: 17.8938 
 
 Surface and Volume Properties
  Accessible surface: 594.357  Positive charged surface: 325.153  Negative charged surface: 269.204  Volume: 320.75
  Hydrophobic surface: 393.565  Hydrophilic surface: 200.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.