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ENAMINE-ZINC06022535

 MMsINC code: MMs01649819
Type: Neutral
Formula: C6H9N2OS+
SMILES:   s1cc[n+](C)c1NC(=O)C
InChI:   InChI=1/C6H8N2OS/c1-5(9)7-6-8(2)3-4-10-6/h3-4H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.217 g/mol  logS: -0.93532  SlogP: 0.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028548  Sterimol/B1: 2.37491  Sterimol/B2: 2.51255  Sterimol/B3: 3.7149
  Sterimol/B4: 4.25143  Sterimol/L: 10.6635 
 
 Surface and Volume Properties
  Accessible surface: 332.839  Positive charged surface: 226.273  Negative charged surface: 106.566  Volume: 144.375
  Hydrophobic surface: 258.838  Hydrophilic surface: 74.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.