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ASINEX-ZINC00811260

 MMsINC code: MMs00175471
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C18H18N2O3S2/c1-3-23-14-8-9-15-16(10-14)25-18(20-15)24-11-17(21)19-12-4-6-13(22-2)7-5-12/h4-10H,3,11H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -6.11753  SlogP: 4.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00724262  Sterimol/B1: 2.73112  Sterimol/B2: 2.85638  Sterimol/B3: 2.86884
  Sterimol/B4: 5.80204  Sterimol/L: 23.5762 
 
 Surface and Volume Properties
  Accessible surface: 661.357  Positive charged surface: 407.154  Negative charged surface: 254.203  Volume: 339.25
  Hydrophobic surface: 515.709  Hydrophilic surface: 145.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.