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CHEMBLOCK-ZINC04772643

 MMsINC code: MMs00578771
Type: Neutral
Formula: C11H12N2O3S
SMILES:   S(=O)(=O)(N)c1cc2c([nH]c(C)c2C(=O)C)cc1
InChI:   InChI=1/C11H12N2O3S/c1-6-11(7(2)14)9-5-8(17(12,15)16)3-4-10(9)13-6/h3-5,13H,1-2H3,(H2,12,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -2.52705  SlogP: 1.32632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750134  Sterimol/B1: 2.90464  Sterimol/B2: 3.4958  Sterimol/B3: 3.7862
  Sterimol/B4: 5.71714  Sterimol/L: 12.3245 
 
 Surface and Volume Properties
  Accessible surface: 445.94  Positive charged surface: 228.856  Negative charged surface: 212.392  Volume: 216.25
  Hydrophobic surface: 251.045  Hydrophilic surface: 194.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00578772
CHEMBLOCK-ZINC04772643