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ASINEX-ZINC02569230

 MMsINC code: MMs00275067
Type: Ionized
Formula: C5H8N3O2S-
SMILES:   S=C1NCN(CN1)CC(=O)[O-]
InChI:   InChI=1/C5H9N3O2S/c9-4(10)1-8-2-6-5(11)7-3-8/h1-3H2,(H,9,10)(H2,6,7,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.204 g/mol  logS: -0.53499  SlogP: -2.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118919  Sterimol/B1: 2.44987  Sterimol/B2: 2.70213  Sterimol/B3: 3.58259
  Sterimol/B4: 4.86542  Sterimol/L: 11.3176 
 
 Surface and Volume Properties
  Accessible surface: 341.147  Positive charged surface: 186.847  Negative charged surface: 154.301  Volume: 144.125
  Hydrophobic surface: 97.0957  Hydrophilic surface: 244.0513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00275066
ASINEX-ZINC02569230