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PUBCHEM-ZINC05497618

 MMsINC code: MMs03287004
Type: Neutral
Formula: C8H10N4S2
SMILES:   Sc1n(cnc-2ncnc1-2)CCCS
InChI:   InChI=1/C8H10N4S2/c13-3-1-2-12-5-11-7-6(8(12)14)9-4-10-7/h4-5,13-14H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.328 g/mol  logS: -3.88542  SlogP: 1.6529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064382  Sterimol/B1: 3.199  Sterimol/B2: 3.48268  Sterimol/B3: 4.07286
  Sterimol/B4: 4.38614  Sterimol/L: 13.9895 
 
 Surface and Volume Properties
  Accessible surface: 411.948  Positive charged surface: 248.698  Negative charged surface: 163.25  Volume: 198.75
  Hydrophobic surface: 228.302  Hydrophilic surface: 183.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.