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CHEMDIV-ZINC00211539

 MMsINC code: MMs00840479
Type: Neutral
Formula: C6H5N3OS2
SMILES:   S1CC(=O)N=C1Nc1sccn1
InChI:   InChI=1/C6H5N3OS2/c10-4-3-12-6(8-4)9-5-7-1-2-11-5/h1-2H,3H2,(H,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.54987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.258 g/mol  logS: -2.7371  SlogP: 1.1844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124049  Sterimol/B1: 2.38078  Sterimol/B2: 2.38433  Sterimol/B3: 2.98416
  Sterimol/B4: 4.78463  Sterimol/L: 11.7732 
 
 Surface and Volume Properties
  Accessible surface: 359.892  Positive charged surface: 188.41  Negative charged surface: 171.482  Volume: 157.875
  Hydrophobic surface: 202.267  Hydrophilic surface: 157.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.