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ASINEX-ZINC00818848

 MMsINC code: MMs00180121
Type: Neutral
Formula: C17H16N4OS2
SMILES:   s1c(cnc1NC(=O)CSc1ncccn1)Cc1cc(ccc1)C
InChI:   InChI=1/C17H16N4OS2/c1-12-4-2-5-13(8-12)9-14-10-20-17(24-14)21-15(22)11-23-16-18-6-3-7-19-16/h2-8,10H,9,11H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -5.80845  SlogP: 3.56309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509771  Sterimol/B1: 2.0665  Sterimol/B2: 3.85207  Sterimol/B3: 4.2849
  Sterimol/B4: 6.68617  Sterimol/L: 19.9877 
 
 Surface and Volume Properties
  Accessible surface: 629.889  Positive charged surface: 399.881  Negative charged surface: 230.008  Volume: 326
  Hydrophobic surface: 495.753  Hydrophilic surface: 134.136
 
 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.