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PUBCHEM-ZINC05260250

 MMsINC code: MMs03228637
Type: Neutral
Formula: C12H9N3O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1c2ncccc2ccc1
InChI:   InChI=1/C12H9N3O2S2/c16-19(17,15-12-14-7-8-18-12)10-5-1-3-9-4-2-6-13-11(9)10/h1-8H,(H,14,15)

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Potential Energy
Epot(MMFF94)=18.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.355 g/mol  logS: -3.10663  SlogP: 2.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265422  Sterimol/B1: 2.5541  Sterimol/B2: 3.87504  Sterimol/B3: 4.75565
  Sterimol/B4: 7.32249  Sterimol/L: 11.5394 
 
 Surface and Volume Properties
  Accessible surface: 454.571  Positive charged surface: 247.331  Negative charged surface: 202.231  Volume: 238.875
  Hydrophobic surface: 344.38  Hydrophilic surface: 110.191
 
 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.