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PUBCHEM-ZINC05159662

 MMsINC code: MMs03215454
Type: Neutral
Formula: C7H10N2O3S
SMILES:   S(O)(=O)(=O)c1cc(N)cc(N)c1C
InChI:   InChI=1/C7H10N2O3S/c1-4-6(9)2-5(8)3-7(4)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.234 g/mol  logS: -1.03718  SlogP: -0.15958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491596  Sterimol/B1: 2.41515  Sterimol/B2: 2.51196  Sterimol/B3: 3.2911
  Sterimol/B4: 6.6197  Sterimol/L: 9.63596 
 
 Surface and Volume Properties
  Accessible surface: 360.723  Positive charged surface: 205.165  Negative charged surface: 155.557  Volume: 164.25
  Hydrophobic surface: 137.818  Hydrophilic surface: 222.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03215455
PUBCHEM-ZINC05159662