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ASINEX-ZINC04510665

 MMsINC code: MMs00345635
Type: Neutral
Formula: C8H17N3O3S
SMILES:   S(=O)(=O)(N1CCNCC1)N1CCOCC1
InChI:   InChI=1/C8H17N3O3S/c12-15(13,10-3-1-9-2-4-10)11-5-7-14-8-6-11/h9H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.308 g/mol  logS: 0.54529  SlogP: -1.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193384  Sterimol/B1: 2.36911  Sterimol/B2: 2.36988  Sterimol/B3: 4.77754
  Sterimol/B4: 4.79501  Sterimol/L: 10.8059 
 
 Surface and Volume Properties
  Accessible surface: 405.443  Positive charged surface: 335.127  Negative charged surface: 70.3161  Volume: 209
  Hydrophobic surface: 305.585  Hydrophilic surface: 99.858
 
 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


MMs00345636
ASINEX-ZINC04510665