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PUBCHEM-ZINC01415057

 MMsINC code: MMs02803339
Type: Neutral
Formula: C7H10N2OS
SMILES:   s1cc(nc1CCC(=O)N)C
InChI:   InChI=1/C7H10N2OS/c1-5-4-11-7(9-5)3-2-6(8)10/h4H,2-3H2,1H3,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.40662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -0.59523  SlogP: 0.86939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077638  Sterimol/B1: 2.1993  Sterimol/B2: 2.98885  Sterimol/B3: 3.03562
  Sterimol/B4: 5.15262  Sterimol/L: 12.5597 
 
 Surface and Volume Properties
  Accessible surface: 369.38  Positive charged surface: 227.625  Negative charged surface: 141.755  Volume: 157.75
  Hydrophobic surface: 252.413  Hydrophilic surface: 116.967
 
 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.