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PUBCHEM-ZINC06511769

 MMsINC code: MMs03776676
Type: Neutral
Formula: C7H7N2O2S2-
SMILES:   S(=O)([O-])(=[NH])c1cc(ccc1)C(S)=N
InChI:   InChI=1/C7H7N2O2S2/c8-7(12)5-2-1-3-6(4-5)13(9,10)11/h1-4H,(H3-,8,9,10,11,12)/q-1

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Potential Energy
Epot(MMFF94)=29.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.277 g/mol  logS: -3.18597  SlogP: 0.91337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574383  Sterimol/B1: 2.56308  Sterimol/B2: 3.05254  Sterimol/B3: 3.22641
  Sterimol/B4: 6.38481  Sterimol/L: 11.2442 
 
 Surface and Volume Properties
  Accessible surface: 374.086  Positive charged surface: 140.583  Negative charged surface: 233.503  Volume: 173.5
  Hydrophobic surface: 165.573  Hydrophilic surface: 208.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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: no related molecules available.