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PUBCHEM-ZINC06195108

 MMsINC code: MMs03597965
Type: Neutral
Formula: C23H19N3O3S2
SMILES:   s1cc(nc1NC(=O)CSc1nc2c(cc1C)cc1OCCOc1c2)-c1ccccc1
InChI:   InChI=1/C23H19N3O3S2/c1-14-9-16-10-19-20(29-8-7-28-19)11-17(16)24-22(14)30-13-21(27)26-23-25-18(12-31-23)15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.555 g/mol  logS: -7.57913  SlogP: 5.16872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425653  Sterimol/B1: 1.97814  Sterimol/B2: 2.89713  Sterimol/B3: 2.96522
  Sterimol/B4: 10.5729  Sterimol/L: 22.356 
 
 Surface and Volume Properties
  Accessible surface: 725.065  Positive charged surface: 431.609  Negative charged surface: 287.863  Volume: 403.125
  Hydrophobic surface: 598.463  Hydrophilic surface: 126.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.