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CHEMBRIDGE-ZINC04842496

 MMsINC code: MMs00799808
Type: Neutral
Formula: C18H14N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc2c(n1-c1ccccc1)cccc2
InChI:   InChI=1/C18H14N4OS2/c23-16(21-17-19-10-11-24-17)12-25-18-20-14-8-4-5-9-15(14)22(18)13-6-2-1-3-7-13/h1-11H,12H2,(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -6.61339  SlogP: 4.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02943  Sterimol/B1: 2.52362  Sterimol/B2: 3.40639  Sterimol/B3: 3.43986
  Sterimol/B4: 10.1066  Sterimol/L: 17.7748 
 
 Surface and Volume Properties
  Accessible surface: 613.57  Positive charged surface: 338.659  Negative charged surface: 274.912  Volume: 330.25
  Hydrophobic surface: 494.169  Hydrophilic surface: 119.401
 
 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.