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ASINEX-ZINC04385861

 MMsINC code: MMs00330506
Type: Neutral
Formula: C9H15N3O2S
SMILES:   S(=O)(=O)(n1ccnc1)N1CCCCCC1
InChI:   InChI=1/C9H15N3O2S/c13-15(14,12-8-5-10-9-12)11-6-3-1-2-4-7-11/h5,8-9H,1-4,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.304 g/mol  logS: -0.83499  SlogP: 0.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12223  Sterimol/B1: 2.60389  Sterimol/B2: 3.48771  Sterimol/B3: 4.26847
  Sterimol/B4: 4.4065  Sterimol/L: 12.1337 
 
 Surface and Volume Properties
  Accessible surface: 401.904  Positive charged surface: 283.411  Negative charged surface: 118.493  Volume: 205.25
  Hydrophobic surface: 316.993  Hydrophilic surface: 84.911
 
 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.