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CHEMBLOCK-ZINC01440742

 MMsINC code: MMs00526527
Type: Neutral
Formula: C9H10N2O3S
SMILES:   S(=O)(=O)(N)c1cc2CC(=O)N(c2cc1)C
InChI:   InChI=1/C9H10N2O3S/c1-11-8-3-2-7(15(10,13)14)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H2,10,13,14)

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Potential Energy
Epot(MMFF94)=12.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -1.89146  SlogP: -0.14713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619264  Sterimol/B1: 2.68131  Sterimol/B2: 2.9083  Sterimol/B3: 3.09731
  Sterimol/B4: 5.31198  Sterimol/L: 12.0975 
 
 Surface and Volume Properties
  Accessible surface: 397.411  Positive charged surface: 241.425  Negative charged surface: 155.986  Volume: 187.875
  Hydrophobic surface: 220.09  Hydrophilic surface: 177.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00526528
CHEMBLOCK-ZINC01440742