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ASINEX-ZINC06681474

 MMsINC code: MMs00444939
Type: Neutral
Formula: C8H10N2O5S2
SMILES:   s1cc(S(=O)(=O)NC(C(O)=O)C)cc1C(=O)N
InChI:   InChI=1/C8H10N2O5S2/c1-4(8(12)13)10-17(14,15)5-2-6(7(9)11)16-3-5/h2-4,10H,1H3,(H2,9,11)(H,12,13)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=7.94595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.309 g/mol  logS: -1.6047  SlogP: -0.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131265  Sterimol/B1: 3.47782  Sterimol/B2: 3.92942  Sterimol/B3: 4.05244
  Sterimol/B4: 5.06756  Sterimol/L: 12.998 
 
 Surface and Volume Properties
  Accessible surface: 440.788  Positive charged surface: 204.81  Negative charged surface: 235.977  Volume: 213.25
  Hydrophobic surface: 148.967  Hydrophilic surface: 291.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00444940
ASINEX-ZINC06681474