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ASINEX-ZINC00255392

 MMsINC code: MMs00100518
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S(=O)(=O)(C)c1nc2c(n1C)cccc2
InChI:   InChI=1/C9H10N2O2S/c1-11-8-6-4-3-5-7(8)10-9(11)14(2,12)13/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.44102  SlogP: 1.336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775618  Sterimol/B1: 2.21346  Sterimol/B2: 3.17448  Sterimol/B3: 3.18636
  Sterimol/B4: 6.27262  Sterimol/L: 11.8996 
 
 Surface and Volume Properties
  Accessible surface: 385.367  Positive charged surface: 211.257  Negative charged surface: 174.11  Volume: 182.875
  Hydrophobic surface: 300.572  Hydrophilic surface: 84.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.