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ASINEX-ZINC03163879

 MMsINC code: MMs00287535
Type: Neutral
Formula: C10H7NO3S2
SMILES:   S1\C(=C/c2cc(O)c(O)cc2)\C(=O)NC1=S
InChI:   InChI=1/C10H7NO3S2/c12-6-2-1-5(3-7(6)13)4-8-9(14)11-10(15)16-8/h1-4,12-13H,(H,11,14,15)/b8-4-

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Potential Energy
Epot(MMFF94)=57.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -3.62004  SlogP: 1.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205759  Sterimol/B1: 2.54826  Sterimol/B2: 2.66391  Sterimol/B3: 2.92706
  Sterimol/B4: 6.6611  Sterimol/L: 13.1139 
 
 Surface and Volume Properties
  Accessible surface: 426.095  Positive charged surface: 190.095  Negative charged surface: 236  Volume: 202.875
  Hydrophobic surface: 141.885  Hydrophilic surface: 284.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.