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CHEMBLOCK-ZINC04614472

 MMsINC code: MMs00561723
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2cc(ccc2nc1SCC(=O)Nc1ccccc1C)C
InChI:   InChI=1/C17H16N2OS2/c1-11-7-8-14-15(9-11)22-17(19-14)21-10-16(20)18-13-6-4-3-5-12(13)2/h3-9H,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -6.32395  SlogP: 4.64394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00936425  Sterimol/B1: 2.46223  Sterimol/B2: 2.95863  Sterimol/B3: 4.03133
  Sterimol/B4: 5.00827  Sterimol/L: 19.4451 
 
 Surface and Volume Properties
  Accessible surface: 589.888  Positive charged surface: 316.387  Negative charged surface: 273.5  Volume: 305
  Hydrophobic surface: 498.04  Hydrophilic surface: 91.848
 
 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.