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PUBCHEM-ZINC03163275

 MMsINC code: MMs03003809
Type: Neutral
Formula: C4H6N2O2S2
SMILES:   s1ccnc1NS(=O)(=O)C
InChI:   InChI=1/C4H6N2O2S2/c1-10(7,8)6-4-5-2-3-9-4/h2-3H,1H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.236 g/mol  logS: -0.69423  SlogP: 0.5146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102695  Sterimol/B1: 2.21238  Sterimol/B2: 2.50854  Sterimol/B3: 4.20623
  Sterimol/B4: 4.38046  Sterimol/L: 10.0849 
 
 Surface and Volume Properties
  Accessible surface: 316.224  Positive charged surface: 160.932  Negative charged surface: 155.293  Volume: 135
  Hydrophobic surface: 192.465  Hydrophilic surface: 123.759
 
 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.