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NCID-ZINC01730217

 MMsINC code: MMs02353197
Type: Neutral
Formula: C4H5N3S2
SMILES:   s1c(ncc1N)C(=S)N
InChI:   InChI=1/C4H5N3S2/c5-2-1-7-4(9-2)3(6)8/h1H,5H2,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.237 g/mol  logS: -1.42398  SlogP: 0.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97314e-07  Sterimol/B1: 2.33103  Sterimol/B2: 2.33497  Sterimol/B3: 2.4253
  Sterimol/B4: 5.52946  Sterimol/L: 10.3743 
 
 Surface and Volume Properties
  Accessible surface: 313.089  Positive charged surface: 177.172  Negative charged surface: 135.917  Volume: 131.75
  Hydrophobic surface: 93.9669  Hydrophilic surface: 219.1221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.