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ENAMINE-ZINC03203054

 MMsINC code: MMs01304983
Type: Neutral
Formula: C7H11N2OS+
SMILES:   s1cc([n+](C)c1NC(=O)C)C
InChI:   InChI=1/C7H10N2OS/c1-5-4-11-7(9(5)3)8-6(2)10/h4H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.244 g/mol  logS: -1.24871  SlogP: 1.19862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294458  Sterimol/B1: 2.37958  Sterimol/B2: 2.51263  Sterimol/B3: 3.56698
  Sterimol/B4: 4.37247  Sterimol/L: 11.5413 
 
 Surface and Volume Properties
  Accessible surface: 362.204  Positive charged surface: 230.004  Negative charged surface: 132.2  Volume: 161
  Hydrophobic surface: 286.618  Hydrophilic surface: 75.586
 
 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.