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NCID-ZINC01677729

 MMsINC code: MMs02312685
Type: Neutral
Formula: C4H5N3S2
SMILES:   s1ccnc1NC(=S)N
InChI:   InChI=1/C4H5N3S2/c5-3(8)7-4-6-1-2-9-4/h1-2H,(H3,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.237 g/mol  logS: -2.04062  SlogP: 0.7986  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.13709e-07  Sterimol/B1: 2.33277  Sterimol/B2: 2.33323  Sterimol/B3: 3.50042
  Sterimol/B4: 4.61827  Sterimol/L: 10.5213 
 
 Surface and Volume Properties
  Accessible surface: 313.676  Positive charged surface: 165.197  Negative charged surface: 148.478  Volume: 128.75
  Hydrophobic surface: 144.633  Hydrophilic surface: 169.043
 
 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.