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PUBCHEM-ZINC03076838

 MMsINC code: MMs02990379
Type: Neutral
Formula: C7H10N2OS
SMILES:   s1cc(nc1N(C(=O)C)C)C
InChI:   InChI=1/C7H10N2OS/c1-5-4-11-7(8-5)9(3)6(2)10/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -1.2731  SlogP: 1.43422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291672  Sterimol/B1: 2.37868  Sterimol/B2: 2.51685  Sterimol/B3: 2.88631
  Sterimol/B4: 4.812  Sterimol/L: 11.5338 
 
 Surface and Volume Properties
  Accessible surface: 357.179  Positive charged surface: 224.968  Negative charged surface: 132.212  Volume: 159.25
  Hydrophobic surface: 310.763  Hydrophilic surface: 46.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.