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ASINEX-ZINC01083116

 MMsINC code: MMs00228590
Type: Neutral
Formula: C8H5NO2S2
SMILES:   S1\C(=C/c2occc2)\C(=O)NC1=S
InChI:   InChI=1/C8H5NO2S2/c10-7-6(13-8(12)9-7)4-5-2-1-3-11-5/h1-4H,(H,9,10,12)/b6-4-

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Potential Energy
Epot(MMFF94)=8.05929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -4.09551  SlogP: 1.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.04063e-07  Sterimol/B1: 2.33242  Sterimol/B2: 2.33358  Sterimol/B3: 4.15764
  Sterimol/B4: 4.5998  Sterimol/L: 12.639 
 
 Surface and Volume Properties
  Accessible surface: 378.052  Positive charged surface: 142.3  Negative charged surface: 235.752  Volume: 172.75
  Hydrophobic surface: 182.666  Hydrophilic surface: 195.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.