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ASINEX-ZINC02454651

 MMsINC code: MMs00271626
Type: Neutral
Formula: C4H10N2O3S
SMILES:   S1(=O)(=O)CC(NN)C(O)C1
InChI:   InChI=1/C4H10N2O3S/c5-6-3-1-10(8,9)2-4(3)7/h3-4,6-7H,1-2,5H2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.201 g/mol  logS: 0.6807  SlogP: -2.3924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170362  Sterimol/B1: 2.56281  Sterimol/B2: 2.59325  Sterimol/B3: 3.69509
  Sterimol/B4: 5.48873  Sterimol/L: 9.36271 
 
 Surface and Volume Properties
  Accessible surface: 317.584  Positive charged surface: 192.205  Negative charged surface: 125.379  Volume: 132.125
  Hydrophobic surface: 107.078  Hydrophilic surface: 210.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.