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ENAMINE-ZINC02628945

 MMsINC code: MMs01260884
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC)=O
InChI:   InChI=1/C18H16N2O3S/c1-2-19-17(21)11-23-18(22)13-10-15(16-8-5-9-24-16)20-14-7-4-3-6-12(13)14/h3-10H,2,11H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -4.87266  SlogP: 3.2562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00685432  Sterimol/B1: 2.47673  Sterimol/B2: 2.5435  Sterimol/B3: 6.88068
  Sterimol/B4: 7.10038  Sterimol/L: 16.7197 
 
 Surface and Volume Properties
  Accessible surface: 609.088  Positive charged surface: 341.576  Negative charged surface: 261.545  Volume: 316.375
  Hydrophobic surface: 481.676  Hydrophilic surface: 127.412
 
 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.