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PUBCHEM-ZINC02939069

 MMsINC code: MMs02963117
Type: Neutral
Formula: C10H11N3O3S
SMILES:   S(O)(=O)(=O)c1ccc(-n2nc(cc2N)C)cc1
InChI:   InChI=1/C10H11N3O3S/c1-7-6-10(11)13(12-7)8-2-4-9(5-3-8)17(14,15)16/h2-6H,11H2,1H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.282 g/mol  logS: -1.93439  SlogP: 0.44392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360405  Sterimol/B1: 2.50785  Sterimol/B2: 2.5563  Sterimol/B3: 3.36205
  Sterimol/B4: 5.89515  Sterimol/L: 14.2898 
 
 Surface and Volume Properties
  Accessible surface: 440.066  Positive charged surface: 217.262  Negative charged surface: 222.803  Volume: 211.25
  Hydrophobic surface: 260.516  Hydrophilic surface: 179.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02963118
PUBCHEM-ZINC02939069