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CHEMBRIDGE-ZINC04141702

 MMsINC code: MMs00763210
Type: Neutral
Formula: C6H10N4S2
SMILES:   S(CC#CCSC(N)=N)C(N)=N
InChI:   InChI=1/C6H10N4S2/c7-5(8)11-3-1-2-4-12-6(9)10/h3-4H2,(H3,7,8)(H3,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.306 g/mol  logS: -3.5731  SlogP: 0.243148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00763873  Sterimol/B1: 2.3749  Sterimol/B2: 2.37521  Sterimol/B3: 2.54029
  Sterimol/B4: 3.72465  Sterimol/L: 15.8853 
 
 Surface and Volume Properties
  Accessible surface: 432.555  Positive charged surface: 258.524  Negative charged surface: 174.031  Volume: 183.875
  Hydrophobic surface: 63.8485  Hydrophilic surface: 368.7065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.