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ENAMINE-ZINC03378968

 MMsINC code: MMs01405695
Type: Neutral
Formula: C14H16N6OS2
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CSc1nnnn1C)C
InChI:   InChI=1/C14H16N6OS2/c1-7-3-4-8-9(5-7)23-13-11(8)12(21)15-10(16-13)6-22-14-17-18-19-20(14)2/h7H,3-6H2,1-2H3,(H,15,16,21)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.455 g/mol  logS: -5.02256  SlogP: 2.32124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142286  Sterimol/B1: 2.80324  Sterimol/B2: 2.98152  Sterimol/B3: 3.09798
  Sterimol/B4: 5.98745  Sterimol/L: 18.4494 
 
 Surface and Volume Properties
  Accessible surface: 568.078  Positive charged surface: 345.554  Negative charged surface: 188.754  Volume: 301
  Hydrophobic surface: 388.464  Hydrophilic surface: 179.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.