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PUBCHEM-ZINC05260195

 MMsINC code: MMs03228617
Type: Neutral
Formula: C7H10N2O2S
SMILES:   S(=O)(=O)(Nc1nc(ccc1)C)C
InChI:   InChI=1/C7H10N2O2S/c1-6-4-3-5-7(8-6)9-12(2,10)11/h3-5H,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.599006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -0.58937  SlogP: 0.76152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106527  Sterimol/B1: 2.01462  Sterimol/B2: 3.3515  Sterimol/B3: 3.38442
  Sterimol/B4: 6.52093  Sterimol/L: 10.6458 
 
 Surface and Volume Properties
  Accessible surface: 365.955  Positive charged surface: 197.32  Negative charged surface: 168.636  Volume: 162.25
  Hydrophobic surface: 266.279  Hydrophilic surface: 99.676
 
 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: no related molecules available.