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NCID-ZINC04353750

 MMsINC code: MMs02383941
Type: Neutral
Formula: C7H5N5S
SMILES:   S(CC#N)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H5N5S/c8-1-2-13-7-5-6(10-3-9-5)11-4-12-7/h3-4H,2H2,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.218 g/mol  logS: -3.18197  SlogP: 0.968584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011574  Sterimol/B1: 2.2766  Sterimol/B2: 2.373  Sterimol/B3: 2.37723
  Sterimol/B4: 6.17542  Sterimol/L: 12.6139 
 
 Surface and Volume Properties
  Accessible surface: 364.369  Positive charged surface: 247.121  Negative charged surface: 117.248  Volume: 163.5
  Hydrophobic surface: 129.424  Hydrophilic surface: 234.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.