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PUBCHEM-ZINC05705301

 MMsINC code: MMs03354420
Type: Neutral
Formula: C8H8N2O2S
SMILES:   s1ccnc1N1C(=O)CCCC1=O
InChI:   InChI=1/C8H8N2O2S/c11-6-2-1-3-7(12)10(6)8-9-4-5-13-8/h4-5H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.23 g/mol  logS: -1.45411  SlogP: 1.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432501  Sterimol/B1: 2.76499  Sterimol/B2: 2.9829  Sterimol/B3: 3.197
  Sterimol/B4: 4.7027  Sterimol/L: 11.5958 
 
 Surface and Volume Properties
  Accessible surface: 356.814  Positive charged surface: 217.101  Negative charged surface: 139.713  Volume: 163.875
  Hydrophobic surface: 275.597  Hydrophilic surface: 81.217
 
 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.