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ENAMINE-ZINC03255026

 MMsINC code: MMs01332978
Type: Neutral
Formula: C18H14N2S2
SMILES:   s1c(cnc1CCc1sc2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C18H14N2S2/c1-2-6-13(7-3-1)16-12-19-17(22-16)10-11-18-20-14-8-4-5-9-15(14)21-18/h1-9,12H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -4.86284  SlogP: 5.20494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00912996  Sterimol/B1: 2.50811  Sterimol/B2: 2.98517  Sterimol/B3: 3.54462
  Sterimol/B4: 4.47006  Sterimol/L: 19.9153 
 
 Surface and Volume Properties
  Accessible surface: 578.578  Positive charged surface: 312.274  Negative charged surface: 266.305  Volume: 301.375
  Hydrophobic surface: 546.291  Hydrophilic surface: 32.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.