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ASINEX-ZINC02207646

 MMsINC code: MMs00265292
Type: Neutral
Formula: C8H11N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCC
InChI:   InChI=1/C8H11N3O2S/c1-2-3-9-6(12)7(13)11-8-10-4-5-14-8/h4-5H,2-3H2,1H3,(H,9,12)(H,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -1.75989  SlogP: 0.6078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122059  Sterimol/B1: 2.37539  Sterimol/B2: 2.37644  Sterimol/B3: 3.4778
  Sterimol/B4: 3.67942  Sterimol/L: 15.5128 
 
 Surface and Volume Properties
  Accessible surface: 417.902  Positive charged surface: 270.612  Negative charged surface: 147.291  Volume: 190
  Hydrophobic surface: 269.347  Hydrophilic surface: 148.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.