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MAYBRIDGE-ZINC00117173

 MMsINC code: MMs02134504
Type: Neutral
Formula: C12H10N2O3S2
SMILES:   s1ccc(C#N)c1NS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C12H10N2O3S2/c1-17-10-2-4-11(5-3-10)19(15,16)14-12-9(8-13)6-7-18-12/h2-7,14H,1H3

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Potential Energy
Epot(MMFF94)=55.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.355 g/mol  logS: -3.41304  SlogP: 2.42918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117065  Sterimol/B1: 3.57197  Sterimol/B2: 3.65539  Sterimol/B3: 4.74915
  Sterimol/B4: 6.52175  Sterimol/L: 13.9525 
 
 Surface and Volume Properties
  Accessible surface: 477.478  Positive charged surface: 244.362  Negative charged surface: 233.116  Volume: 243.875
  Hydrophobic surface: 316.102  Hydrophilic surface: 161.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.