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OAKWOOD-ZINC02584866

 MMsINC code: MMs02547151
Type: Neutral
Formula: C4H7N2S+
SMILES:   s1ccnc1C[NH3+]
InChI:   InChI=1/C4H6N2S/c5-3-4-6-1-2-7-4/h1-2H,3,5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.33098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.18 g/mol  logS: 0.27314  SlogP: 0.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487245  Sterimol/B1: 2.35123  Sterimol/B2: 2.40772  Sterimol/B3: 2.42363
  Sterimol/B4: 4.64212  Sterimol/L: 9.55689 
 
 Surface and Volume Properties
  Accessible surface: 281.678  Positive charged surface: 199.795  Negative charged surface: 81.8835  Volume: 108.375
  Hydrophobic surface: 192.049  Hydrophilic surface: 89.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02547152
OAKWOOD-ZINC02584866