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ASINEX-ZINC00421932

 MMsINC code: MMs00134016
Type: Neutral
Formula: C10H10N2O3S2
SMILES:   s1cccc1-c1oc(SCC(OCC)=O)nn1
InChI:   InChI=1/C10H10N2O3S2/c1-2-14-8(13)6-17-10-12-11-9(15-10)7-4-3-5-16-7/h3-5H,2,6H2,1H3

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Potential Energy
Epot(MMFF94)=28.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.333 g/mol  logS: -5.33298  SlogP: 2.4533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00716498  Sterimol/B1: 2.37515  Sterimol/B2: 2.37557  Sterimol/B3: 2.69367
  Sterimol/B4: 4.55382  Sterimol/L: 18.4845 
 
 Surface and Volume Properties
  Accessible surface: 500.366  Positive charged surface: 255.169  Negative charged surface: 245.197  Volume: 227.5
  Hydrophobic surface: 323.104  Hydrophilic surface: 177.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.