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PUBCHEM-ZINC03768026

 MMsINC code: MMs03075182
Type: Neutral
Formula: C8H12N6OS2
SMILES:   s1cc(nc1NNC(=S)NCC=C)C(=O)NN
InChI:   InChI=1/C8H12N6OS2/c1-2-3-10-7(16)13-14-8-11-5(4-17-8)6(15)12-9/h2,4H,1,3,9H2,(H,11,14)(H,12,15)(H2,10,13,16)

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Potential Energy
Epot(MMFF94)=61.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.357 g/mol  logS: -2.51312  SlogP: -0.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134301  Sterimol/B1: 2.25677  Sterimol/B2: 2.56515  Sterimol/B3: 3.1672
  Sterimol/B4: 7.28167  Sterimol/L: 14.8215 
 
 Surface and Volume Properties
  Accessible surface: 501.462  Positive charged surface: 257.864  Negative charged surface: 243.598  Volume: 232.5
  Hydrophobic surface: 171.341  Hydrophilic surface: 330.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Ions/Tautomers related molecules: no related molecules available.