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NCID-ZINC01673593

 MMsINC code: MMs02309436
Type: Neutral
Formula: C13H11N3O2S2
SMILES:   s1c2c(nc1NS(=O)(=O)c1ccc(N)cc1)cccc2
InChI:   InChI=1/C13H11N3O2S2/c14-9-5-7-10(8-6-9)20(17,18)16-13-15-11-3-1-2-4-12(11)19-13/h1-8H,14H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=38.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.382 g/mol  logS: -4.05445  SlogP: 2.6793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096524  Sterimol/B1: 2.55262  Sterimol/B2: 3.95702  Sterimol/B3: 4.86836
  Sterimol/B4: 6.00377  Sterimol/L: 13.6135 
 
 Surface and Volume Properties
  Accessible surface: 490.429  Positive charged surface: 256.538  Negative charged surface: 233.891  Volume: 254.25
  Hydrophobic surface: 308.922  Hydrophilic surface: 181.507
 
 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.