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ASINEX-ZINC06681497

 MMsINC code: MMs00444957
Type: Neutral
Formula: C7H8N2O5S2
SMILES:   s1cc(S(=O)(=O)NCC(O)=O)cc1C(=O)N
InChI:   InChI=1/C7H8N2O5S2/c8-7(12)5-1-4(3-15-5)16(13,14)9-2-6(10)11/h1,3,9H,2H2,(H2,8,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=3.98892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.282 g/mol  logS: -1.27749  SlogP: -0.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121564  Sterimol/B1: 3.22145  Sterimol/B2: 3.85533  Sterimol/B3: 4.29394
  Sterimol/B4: 4.47856  Sterimol/L: 13.4123 
 
 Surface and Volume Properties
  Accessible surface: 416.603  Positive charged surface: 189.063  Negative charged surface: 227.54  Volume: 194.75
  Hydrophobic surface: 122.351  Hydrophilic surface: 294.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00444958
ASINEX-ZINC06681497