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NCID-ZINC01623383

 MMsINC code: MMs02270722
Type: Neutral
Formula: C6H12N2O6S2
SMILES:   S(SCC(N)C(O)=O)(=O)(=O)CC(N)C(O)=O
InChI:   InChI=1/C6H12N2O6S2/c7-3(5(9)10)1-15-16(13,14)2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=52.6878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.302 g/mol  logS: -0.17991  SlogP: -2.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169489  Sterimol/B1: 3.32852  Sterimol/B2: 3.48845  Sterimol/B3: 4.05243
  Sterimol/B4: 6.05694  Sterimol/L: 11.3884 
 
 Surface and Volume Properties
  Accessible surface: 427.661  Positive charged surface: 213.084  Negative charged surface: 214.577  Volume: 204.5
  Hydrophobic surface: 57.5358  Hydrophilic surface: 370.1252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs02270723
NCID-ZINC01623383