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NCID-ZINC01595882

 MMsINC code: MMs02250078
Type: Neutral
Formula: C5H3N4S3-
SMILES:   Sc1nc([S-])c2nc(S)[nH]c2n1
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.42972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.305 g/mol  logS: -6.17442  SlogP: 0.8361  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.84342e-08  Sterimol/B1: 2.34773  Sterimol/B2: 2.34827  Sterimol/B3: 4.2116
  Sterimol/B4: 4.83434  Sterimol/L: 12.0113 
 
 Surface and Volume Properties
  Accessible surface: 364.211  Positive charged surface: 129.768  Negative charged surface: 234.443  Volume: 161.625
  Hydrophobic surface: 65.9534  Hydrophilic surface: 298.2576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs02250079
NCID-ZINC01595882