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ASINEX-ZINC00419503

 MMsINC code: MMs00132772
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)CSc1nc(ccn1)C
InChI:   InChI=1/C16H16N4OS2/c1-10-6-7-18-16(19-10)22-9-14(21)20-15-12(8-17)11-4-2-3-5-13(11)23-15/h6-7H,2-5,9H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.62545  SlogP: 3.32774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00977097  Sterimol/B1: 2.8259  Sterimol/B2: 2.9318  Sterimol/B3: 2.9712
  Sterimol/B4: 7.00577  Sterimol/L: 19.493 
 
 Surface and Volume Properties
  Accessible surface: 600.798  Positive charged surface: 388.75  Negative charged surface: 212.049  Volume: 313.5
  Hydrophobic surface: 435.347  Hydrophilic surface: 165.451
 
 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.