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PUBCHEM-ZINC01087329

 MMsINC code: MMs02767105
Type: Neutral
Formula: C18H15N3O2S2
SMILES:   S1CC(=O)N(C1c1ccncc1)c1scc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H15N3O2S2/c1-23-14-4-2-12(3-5-14)15-10-25-18(20-15)21-16(22)11-24-17(21)13-6-8-19-9-7-13/h2-10,17H,11H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -4.92912  SlogP: 4.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485589  Sterimol/B1: 3.70723  Sterimol/B2: 3.72019  Sterimol/B3: 4.99722
  Sterimol/B4: 5.05102  Sterimol/L: 17.2305 
 
 Surface and Volume Properties
  Accessible surface: 582.991  Positive charged surface: 371.277  Negative charged surface: 211.714  Volume: 328.25
  Hydrophobic surface: 477.024  Hydrophilic surface: 105.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.