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ENAMINE-ZINC02629060

 MMsINC code: MMs01260957
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(nc1SCCCC(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C17H16N2OS2/c20-16(18-13-7-2-1-3-8-13)11-6-12-21-17-19-14-9-4-5-10-15(14)22-17/h1-5,7-10H,6,11-12H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -5.77325  SlogP: 4.8073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00899504  Sterimol/B1: 2.57902  Sterimol/B2: 2.82469  Sterimol/B3: 3.46657
  Sterimol/B4: 4.38266  Sterimol/L: 21.0769 
 
 Surface and Volume Properties
  Accessible surface: 592.07  Positive charged surface: 323.446  Negative charged surface: 268.624  Volume: 306.125
  Hydrophobic surface: 475.835  Hydrophilic surface: 116.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.