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PUBCHEM-ZINC03075754

 MMsINC code: MMs02990130
Type: Neutral
Formula: C7H10N2OS
SMILES:   s1cc(nc1NC(=O)C)CC
InChI:   InChI=1/C7H10N2OS/c1-3-6-4-11-7(9-6)8-5(2)10/h4H,3H2,1-2H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -1.58086  SlogP: 1.66387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374071  Sterimol/B1: 2.28378  Sterimol/B2: 2.52895  Sterimol/B3: 3.42927
  Sterimol/B4: 5.27804  Sterimol/L: 12.2066 
 
 Surface and Volume Properties
  Accessible surface: 363.855  Positive charged surface: 228.53  Negative charged surface: 135.324  Volume: 159
  Hydrophobic surface: 266.318  Hydrophilic surface: 97.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.