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NCID-ZINC01676969

 MMsINC code: MMs02312067
Type: Neutral
Formula: C6H8N2O4S2
SMILES:   S=C(NCC(O)=O)C(=S)NCC(O)=O
InChI:   InChI=1/C6H8N2O4S2/c9-3(10)1-7-5(13)6(14)8-2-4(11)12/h1-2H2,(H,7,13)(H,8,14)(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=61.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.272 g/mol  logS: -2.39728  SlogP: -1.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113813  Sterimol/B1: 2.37505  Sterimol/B2: 2.37528  Sterimol/B3: 3.83078
  Sterimol/B4: 5.0707  Sterimol/L: 15.0631 
 
 Surface and Volume Properties
  Accessible surface: 411.358  Positive charged surface: 196.73  Negative charged surface: 214.629  Volume: 187.25
  Hydrophobic surface: 59.6142  Hydrophilic surface: 351.7438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02312068
NCID-ZINC01676969