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PUBCHEM-ZINC00045544

 MMsINC code: MMs02629610
Type: Neutral
Formula: C7H8N2O2S
SMILES:   s1ccnc1N(C(=O)C)C(=O)C
InChI:   InChI=1/C7H8N2O2S/c1-5(10)9(6(2)11)7-8-3-4-12-7/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -1.35438  SlogP: 1.0425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735364  Sterimol/B1: 2.61572  Sterimol/B2: 3.12558  Sterimol/B3: 3.36407
  Sterimol/B4: 5.27882  Sterimol/L: 10.5075 
 
 Surface and Volume Properties
  Accessible surface: 351.25  Positive charged surface: 191.41  Negative charged surface: 159.84  Volume: 157.375
  Hydrophobic surface: 276.43  Hydrophilic surface: 74.82
 
 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.