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ENAMINE-ZINC03183955

 MMsINC code: MMs01298709
Type: Neutral
Formula: C23H17N3OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)c1ccc(cc1)Cc1ccccc1)cccc2
InChI:   InChI=1/C23H17N3OS2/c27-20(18-12-10-17(11-13-18)14-16-6-2-1-3-7-16)15-28-22-24-25-23-26(22)19-8-4-5-9-21(19)29-23/h1-13H,14-15H2

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Potential Energy
Epot(MMFF94)=107.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -8.74581  SlogP: 5.29767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406056  Sterimol/B1: 2.42531  Sterimol/B2: 4.463  Sterimol/B3: 4.91723
  Sterimol/B4: 5.84945  Sterimol/L: 20.5307 
 
 Surface and Volume Properties
  Accessible surface: 674.287  Positive charged surface: 321.175  Negative charged surface: 353.112  Volume: 382.75
  Hydrophobic surface: 550.881  Hydrophilic surface: 123.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.