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CHEMBLOCK-ZINC06658020

 MMsINC code: MMs00581463
Type: Neutral
Formula: C4H6N4S
SMILES:   S=C(N)c1cn[nH]c1N
InChI:   InChI=1/C4H6N4S/c5-3-2(4(6)9)1-7-8-3/h1H,(H2,6,9)(H3,5,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.186 g/mol  logS: -1.15857  SlogP: -0.3739  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38058e-07  Sterimol/B1: 2.33183  Sterimol/B2: 2.33417  Sterimol/B3: 2.4112
  Sterimol/B4: 6.3654  Sterimol/L: 8.77804 
 
 Surface and Volume Properties
  Accessible surface: 288.791  Positive charged surface: 162.992  Negative charged surface: 125.8  Volume: 120.625
  Hydrophobic surface: 59.0986  Hydrophilic surface: 229.6924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.