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PUBCHEM-ZINC04794916

 MMsINC code: MMs03172159
Type: Neutral
Formula: C8H11N3O3S
SMILES:   S(=O)(=O)(N)c1cc(NC(=O)NC)ccc1
InChI:   InChI=1/C8H11N3O3S/c1-10-8(12)11-6-3-2-4-7(5-6)15(9,13)14/h2-5H,1H3,(H2,9,13,14)(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.25034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.26 g/mol  logS: -1.6548  SlogP: 0.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408367  Sterimol/B1: 2.94221  Sterimol/B2: 3.08178  Sterimol/B3: 3.4718
  Sterimol/B4: 4.98995  Sterimol/L: 13.8005 
 
 Surface and Volume Properties
  Accessible surface: 418.346  Positive charged surface: 264.669  Negative charged surface: 153.677  Volume: 191.375
  Hydrophobic surface: 212.388  Hydrophilic surface: 205.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03172160
PUBCHEM-ZINC04794916