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ASINEX-ZINC04713799

 MMsINC code: MMs00363339
Type: Neutral
Formula: C12H10N2O3S
SMILES:   s1cccc1C(=O)NNC(=O)c1cc(O)ccc1
InChI:   InChI=1/C12H10N2O3S/c15-9-4-1-3-8(7-9)11(16)13-14-12(17)10-5-2-6-18-10/h1-7,15H,(H,13,16)(H,14,17)

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Potential Energy
Epot(MMFF94)=58.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -3.02812  SlogP: 1.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00131863  Sterimol/B1: 2.18253  Sterimol/B2: 2.18747  Sterimol/B3: 2.54455
  Sterimol/B4: 5.36739  Sterimol/L: 16.0633 
 
 Surface and Volume Properties
  Accessible surface: 471.656  Positive charged surface: 214.986  Negative charged surface: 256.67  Volume: 228.5
  Hydrophobic surface: 323.079  Hydrophilic surface: 148.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.