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PUBCHEM-ZINC01845685

 MMsINC code: MMs02823843
Type: Neutral
Formula: C10H9N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC=O)cc1
InChI:   InChI=1/C10H9N3O3S2/c14-7-12-8-1-3-9(4-2-8)18(15,16)13-10-11-5-6-17-10/h1-7H,(H,11,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=32.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.332 g/mol  logS: -2.61646  SlogP: 1.5122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940342  Sterimol/B1: 2.5276  Sterimol/B2: 4.46461  Sterimol/B3: 4.47677
  Sterimol/B4: 5.22232  Sterimol/L: 13.5308 
 
 Surface and Volume Properties
  Accessible surface: 447.569  Positive charged surface: 248.493  Negative charged surface: 199.076  Volume: 224.5
  Hydrophobic surface: 253.425  Hydrophilic surface: 194.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.