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ASINEX-ZINC00853369

 MMsINC code: MMs00193541
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1c(-c2nc(sc2)Nc2nccc(c2)C)c(nc1NC(=O)CC)C
InChI:   InChI=1/C16H17N5OS2/c1-4-13(22)21-16-18-10(3)14(24-16)11-8-23-15(19-11)20-12-7-9(2)5-6-17-12/h5-8H,4H2,1-3H3,(H,17,19,20)(H,18,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -4.56357  SlogP: 4.37054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523627  Sterimol/B1: 2.39198  Sterimol/B2: 2.60525  Sterimol/B3: 2.83932
  Sterimol/B4: 5.78052  Sterimol/L: 21.3449 
 
 Surface and Volume Properties
  Accessible surface: 620.51  Positive charged surface: 394.086  Negative charged surface: 226.423  Volume: 324.125
  Hydrophobic surface: 481.284  Hydrophilic surface: 139.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.