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IFLAB-ZINC04517498

 MMsINC code: MMs02057105
Type: Neutral
Formula: C17H16N2OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(SC)ccc1
InChI:   InChI=1/C17H16N2OS2/c1-21-12-6-4-5-11(9-12)16(20)19-17-14(10-18)13-7-2-3-8-15(13)22-17/h4-6,9H,2-3,7-8H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -5.78102  SlogP: 4.47272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108139  Sterimol/B1: 2.94138  Sterimol/B2: 2.96153  Sterimol/B3: 3.23952
  Sterimol/B4: 6.47798  Sterimol/L: 18.4047 
 
 Surface and Volume Properties
  Accessible surface: 567.258  Positive charged surface: 321.168  Negative charged surface: 246.091  Volume: 305
  Hydrophobic surface: 426.863  Hydrophilic surface: 140.395
 
 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.