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ACROSORGANICS-ZINC00002101

 MMsINC code: MMs00002686
Type: Neutral
Formula: C6H8N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(N)cc1
InChI:   InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.19604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -1.33237  SlogP: -0.0838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757115  Sterimol/B1: 2.42121  Sterimol/B2: 2.92136  Sterimol/B3: 3.08493
  Sterimol/B4: 4.82618  Sterimol/L: 10.7894 
 
 Surface and Volume Properties
  Accessible surface: 335.383  Positive charged surface: 182.064  Negative charged surface: 153.319  Volume: 144.5
  Hydrophobic surface: 140.134  Hydrophilic surface: 195.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00002687
ACROSORGANICS-ZINC00002101