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ASINEX-ZINC00620563

 MMsINC code: MMs00141732
Type: Neutral
Formula: C13H16N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCOCC2)n1C
InChI:   InChI=1/C13H16N4O2S2/c1-16-12(10-3-2-8-20-10)14-15-13(16)21-9-11(18)17-4-6-19-7-5-17/h2-3,8H,4-7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.429 g/mol  logS: -4.1668  SlogP: 1.8537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199785  Sterimol/B1: 2.15685  Sterimol/B2: 2.96186  Sterimol/B3: 3.04615
  Sterimol/B4: 6.56776  Sterimol/L: 18.4271 
 
 Surface and Volume Properties
  Accessible surface: 543.453  Positive charged surface: 353.359  Negative charged surface: 190.094  Volume: 287.25
  Hydrophobic surface: 428.372  Hydrophilic surface: 115.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.