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ASINEX-ZINC00851131

 MMsINC code: MMs00192568
Type: Neutral
Formula: C19H18N2O3S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C19H18N2O3S/c1-13-2-4-14(5-3-13)16-7-6-15(24-16)12-17-18(22)20-19(25-17)21-8-10-23-11-9-21/h2-7,12H,8-11H2,1H3/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.99159  SlogP: 3.55752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180502  Sterimol/B1: 2.23189  Sterimol/B2: 2.89851  Sterimol/B3: 3.13716
  Sterimol/B4: 9.55923  Sterimol/L: 16.5651 
 
 Surface and Volume Properties
  Accessible surface: 607.272  Positive charged surface: 385.624  Negative charged surface: 221.649  Volume: 330.625
  Hydrophobic surface: 494.375  Hydrophilic surface: 112.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.