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ASINEX-ZINC02568752

 MMsINC code: MMs00275033
Type: Neutral
Formula: C4H3N3S2
SMILES:   s1c(SC#N)cnc1N
InChI:   InChI=1/C4H3N3S2/c5-2-8-3-1-7-4(6)9-3/h1H,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.07256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.221 g/mol  logS: -2.34312  SlogP: 1.29848  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55235e-07  Sterimol/B1: 2.1854  Sterimol/B2: 2.18664  Sterimol/B3: 2.53441
  Sterimol/B4: 5.45404  Sterimol/L: 10.3448 
 
 Surface and Volume Properties
  Accessible surface: 307.426  Positive charged surface: 154.856  Negative charged surface: 152.57  Volume: 127
  Hydrophobic surface: 131.236  Hydrophilic surface: 176.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.