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ENAMINE-ZINC04251851

 MMsINC code: MMs01537178
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1CNC(=O)CSc1nc(cn1N)-c1ccccc1
InChI:   InChI=1/C16H16N4OS2/c17-20-10-14(12-5-2-1-3-6-12)19-16(20)23-11-15(21)18-9-13-7-4-8-22-13/h1-8,10H,9,11,17H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.73449  SlogP: 3.0003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190128  Sterimol/B1: 2.44036  Sterimol/B2: 3.36925  Sterimol/B3: 3.84759
  Sterimol/B4: 9.28847  Sterimol/L: 17.6819 
 
 Surface and Volume Properties
  Accessible surface: 619.23  Positive charged surface: 327.948  Negative charged surface: 291.282  Volume: 316
  Hydrophobic surface: 440.232  Hydrophilic surface: 178.998
 
 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.