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NCID-ZINC01567219

 MMsINC code: MMs02228293
Type: Neutral
Formula: C6H12N2O4S2
SMILES:   S(SC(CN)C(O)=O)C(CN)C(O)=O
InChI:   InChI=1/C6H12N2O4S2/c7-1-3(5(9)10)13-14-4(2-8)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)=37.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.304 g/mol  logS: -1.06062  SlogP: -0.8084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145375  Sterimol/B1: 2.94364  Sterimol/B2: 3.13298  Sterimol/B3: 3.92101
  Sterimol/B4: 5.45509  Sterimol/L: 10.7515 
 
 Surface and Volume Properties
  Accessible surface: 416.397  Positive charged surface: 268.344  Negative charged surface: 148.053  Volume: 193.75
  Hydrophobic surface: 100.389  Hydrophilic surface: 316.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02228294
NCID-ZINC01567219