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TIMTEC-ZINC00967257

 MMsINC code: MMs03946660
Type: Neutral
Formula: C3H5N2S+
SMILES:   s1cc[nH+]c1N
InChI:   InChI=1/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.153 g/mol  logS: -0.55274  SlogP: 0.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.14346e-06  Sterimol/B1: 2.1828  Sterimol/B2: 2.1872  Sterimol/B3: 2.44659
  Sterimol/B4: 4.42059  Sterimol/L: 8.1253 
 
 Surface and Volume Properties
  Accessible surface: 251.438  Positive charged surface: 163.046  Negative charged surface: 88.3917  Volume: 90.25
  Hydrophobic surface: 147.257  Hydrophilic surface: 104.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.