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PUBCHEM-ZINC02576940

 MMsINC code: MMs02903680
Type: Neutral
Formula: C12H12N2O3S
SMILES:   S(O)(=O)(=O)c1cc(N)ccc1-c1ccc(N)cc1
InChI:   InChI=1/C12H12N2O3S/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)18(15,16)17/h1-7H,13-14H2,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -3.30309  SlogP: 1.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697923  Sterimol/B1: 2.18595  Sterimol/B2: 4.06242  Sterimol/B3: 4.62639
  Sterimol/B4: 4.93696  Sterimol/L: 13.6966 
 
 Surface and Volume Properties
  Accessible surface: 441.629  Positive charged surface: 257.041  Negative charged surface: 181.331  Volume: 228
  Hydrophobic surface: 222.428  Hydrophilic surface: 219.201
 
 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


MMs02903681
PUBCHEM-ZINC02576940