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CHEMDIV-ZINC03029766

 MMsINC code: MMs00905035
Type: Ionized
Formula: C8H6NO2S2-
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)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -3.0442  SlogP: 0.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708992  Sterimol/B1: 3.15742  Sterimol/B2: 3.5255  Sterimol/B3: 3.53499
  Sterimol/B4: 4.21037  Sterimol/L: 11.4552 
 
 Surface and Volume Properties
  Accessible surface: 369.048  Positive charged surface: 149.917  Negative charged surface: 219.131  Volume: 174
  Hydrophobic surface: 234.487  Hydrophilic surface: 134.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00905034
CHEMDIV-ZINC03029766