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PUBCHEM-ZINC03705712

 MMsINC code: MMs03051481
Type: Neutral
Formula: C8H12N4S
SMILES:   S(Cc1nc(nc2NCCc12)N)C
InChI:   InChI=1/C8H12N4S/c1-13-4-6-5-2-3-10-7(5)12-8(9)11-6/h2-4H2,1H3,(H3,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.11597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.278 g/mol  logS: -2.02031  SlogP: 1.15617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618381  Sterimol/B1: 2.72198  Sterimol/B2: 3.11361  Sterimol/B3: 4.57505
  Sterimol/B4: 5.45541  Sterimol/L: 11.4038 
 
 Surface and Volume Properties
  Accessible surface: 400.542  Positive charged surface: 294.138  Negative charged surface: 106.404  Volume: 182.625
  Hydrophobic surface: 193.792  Hydrophilic surface: 206.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.