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CHEMBLOCK-ZINC04771123

 MMsINC code: MMs00578535
Type: Neutral
Formula: C4H7N2S+
SMILES:   s1cncc1C[NH3+]
InChI:   InChI=1/C4H6N2S/c5-1-4-2-6-3-7-4/h2-3H,1,5H2/p+1

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Potential Energy
Epot(MMFF94)=-1.15341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.18 g/mol  logS: -0.04796  SlogP: 0.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113755  Sterimol/B1: 2.5245  Sterimol/B2: 2.53315  Sterimol/B3: 3.17823
  Sterimol/B4: 4.64148  Sterimol/L: 9.27915 
 
 Surface and Volume Properties
  Accessible surface: 278.582  Positive charged surface: 211.411  Negative charged surface: 67.1713  Volume: 108.125
  Hydrophobic surface: 148.511  Hydrophilic surface: 130.071
 
 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


MMs00578536
CHEMBLOCK-ZINC04771123