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ENAMINE-ZINC00390115

 MMsINC code: MMs01229567
Type: Neutral
Formula: C16H12N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C16H12N4OS2/c21-14(17-11-6-2-1-3-7-11)10-22-15-18-19-16-20(15)12-8-4-5-9-13(12)23-16/h1-9H,10H2,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.431 g/mol  logS: -6.52661  SlogP: 3.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113638  Sterimol/B1: 2.70246  Sterimol/B2: 2.70557  Sterimol/B3: 3.44359
  Sterimol/B4: 6.51376  Sterimol/L: 18.0426 
 
 Surface and Volume Properties
  Accessible surface: 563.374  Positive charged surface: 267.687  Negative charged surface: 295.687  Volume: 297.875
  Hydrophobic surface: 427.793  Hydrophilic surface: 135.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.