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PUBCHEM-ZINC05325317

 MMsINC code: MMs03240134
Type: Neutral
Formula: C20H18N2O3S
SMILES:   s1c(ccc1C)C1C(C(OCC)=O)=C(OC(N)=C1C#N)c1ccccc1
InChI:   InChI=1/C20H18N2O3S/c1-3-24-20(23)17-16(15-10-9-12(2)26-15)14(11-21)19(22)25-18(17)13-7-5-4-6-8-13/h4-10,16H,3,22H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -5.69433  SlogP: 3.8386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350147  Sterimol/B1: 2.5066  Sterimol/B2: 4.30135  Sterimol/B3: 6.31839
  Sterimol/B4: 10.5062  Sterimol/L: 14.3707 
 
 Surface and Volume Properties
  Accessible surface: 617.208  Positive charged surface: 372.293  Negative charged surface: 244.914  Volume: 341.75
  Hydrophobic surface: 462.604  Hydrophilic surface: 154.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.