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ASINEX-ZINC01409348

 MMsINC code: MMs00253561
Type: Neutral
Formula: C5H6N5S+
SMILES:   S(C)c1nnnc2[nH]c[nH+]c12
InChI:   InChI=1/C5H5N5S/c1-11-5-3-4(7-2-6-3)8-10-9-5/h2H,1H3,(H,6,7,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.204 g/mol  logS: -2.13229  SlogP: -0.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147029  Sterimol/B1: 2.37812  Sterimol/B2: 2.38006  Sterimol/B3: 3.21029
  Sterimol/B4: 4.63154  Sterimol/L: 10.8663 
 
 Surface and Volume Properties
  Accessible surface: 325.649  Positive charged surface: 194.863  Negative charged surface: 100.522  Volume: 141.75
  Hydrophobic surface: 134.413  Hydrophilic surface: 191.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs00253562
ASINEX-ZINC01409348