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ASINEX-ZINC04385862

 MMsINC code: MMs00330507
Type: Neutral
Formula: C8H13N3O2S
SMILES:   S(=O)(=O)(n1ccnc1)N1CCCCC1
InChI:   InChI=1/C8H13N3O2S/c12-14(13,11-7-4-9-8-11)10-5-2-1-3-6-10/h4,7-8H,1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.277 g/mol  logS: -0.63322  SlogP: 0.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125017  Sterimol/B1: 2.39188  Sterimol/B2: 3.2752  Sterimol/B3: 4.23233
  Sterimol/B4: 4.58774  Sterimol/L: 11.9393 
 
 Surface and Volume Properties
  Accessible surface: 390.993  Positive charged surface: 278.06  Negative charged surface: 112.934  Volume: 188.75
  Hydrophobic surface: 299.197  Hydrophilic surface: 91.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.