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NCID-ZINC01595882

 MMsINC code: MMs02250079
Type: Tautomer
Formula: C5H4N4S3
SMILES:   Sc1nc(S)nc2[nH]c(S)nc12
InChI:   InChI=1/C5H4N4S3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.313 g/mol  logS: -6.04062  SlogP: 1.219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357889  Sterimol/B1: 2.50943  Sterimol/B2: 3.01879  Sterimol/B3: 4.12298
  Sterimol/B4: 4.66845  Sterimol/L: 12.0597 
 
 Surface and Volume Properties
  Accessible surface: 378.45  Positive charged surface: 165.78  Negative charged surface: 212.67  Volume: 163.25
  Hydrophobic surface: 103.412  Hydrophilic surface: 275.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02250078
NCID-ZINC01595882