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CHEMDIV-ZINC03029766

 MMsINC code: MMs00905034
Type: Neutral
Formula: C8H7NO2S2
SMILES:   S1CC(N=C1c1sccc1)C(O)=O
InChI:   InChI=1/C8H7NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5H,4H2,(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=39.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.281 g/mol  logS: -2.78375  SlogP: 1.6947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444136  Sterimol/B1: 2.6387  Sterimol/B2: 3.34308  Sterimol/B3: 3.84159
  Sterimol/B4: 3.98951  Sterimol/L: 12.3375 
 
 Surface and Volume Properties
  Accessible surface: 383.274  Positive charged surface: 175.724  Negative charged surface: 207.549  Volume: 175.75
  Hydrophobic surface: 233.681  Hydrophilic surface: 149.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00905035
CHEMDIV-ZINC03029766