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ENAMINE-ZINC03412394

 MMsINC code: MMs01426631
Type: Neutral
Formula: C20H17N3OS2
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)c1sccc1
InChI:   InChI=1/C20H17N3OS2/c24-19(16-10-5-11-25-16)23-20-17(12-6-1-4-9-15(12)26-20)18-21-13-7-2-3-8-14(13)22-18/h2-3,5,7-8,10-11H,1,4,6,9H2,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -7.32072  SlogP: 5.48394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159386  Sterimol/B1: 2.50904  Sterimol/B2: 2.86218  Sterimol/B3: 3.06782
  Sterimol/B4: 11.0544  Sterimol/L: 15.5531 
 
 Surface and Volume Properties
  Accessible surface: 605.613  Positive charged surface: 333.699  Negative charged surface: 271.913  Volume: 341.375
  Hydrophobic surface: 555.279  Hydrophilic surface: 50.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.