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IBS-ZINC05123735

 MMsINC code: MMs01923885
Type: Neutral
Formula: C11H10N2O2S
SMILES:   S=C1N\C(=C\c2cc(O)ccc2)\C(=O)N1C
InChI:   InChI=1/C11H10N2O2S/c1-13-10(15)9(12-11(13)16)6-7-3-2-4-8(14)5-7/h2-6,14H,1H3,(H,12,16)/b9-6-

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Potential Energy
Epot(MMFF94)=48.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.279 g/mol  logS: -3.24677  SlogP: 1.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270735  Sterimol/B1: 2.49177  Sterimol/B2: 3.34265  Sterimol/B3: 4.21223
  Sterimol/B4: 4.81096  Sterimol/L: 13.0016 
 
 Surface and Volume Properties
  Accessible surface: 434.229  Positive charged surface: 239.282  Negative charged surface: 194.948  Volume: 209.25
  Hydrophobic surface: 253.073  Hydrophilic surface: 181.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.