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PUBCHEM-ZINC06035165

 MMsINC code: MMs03505607
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1cccc1CNC(=O)CSC1=Nc2c(cccc2)C(=O)N1CCOC
InChI:   InChI=1/C18H19N3O3S2/c1-24-9-8-21-17(23)14-6-2-3-7-15(14)20-18(21)26-12-16(22)19-11-13-5-4-10-25-13/h2-7,10H,8-9,11-12H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -5.02308  SlogP: 3.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595103  Sterimol/B1: 2.13923  Sterimol/B2: 2.50309  Sterimol/B3: 5.25538
  Sterimol/B4: 10.411  Sterimol/L: 17.2488 
 
 Surface and Volume Properties
  Accessible surface: 663.779  Positive charged surface: 421.874  Negative charged surface: 241.905  Volume: 352.375
  Hydrophobic surface: 554.156  Hydrophilic surface: 109.623
 
 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.