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IFLAB-ZINC04517883

 MMsINC code: MMs02057317
Type: Neutral
Formula: C16H14N2O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)C)ccc1
InChI:   InChI=1/C16H14N2O3S2/c1-23(20,21)11-5-2-4-10(8-11)15(19)18-16-13(9-17)12-6-3-7-14(12)22-16/h2,4-5,8H,3,6-7H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -4.38509  SlogP: 2.76422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229768  Sterimol/B1: 2.05041  Sterimol/B2: 2.49946  Sterimol/B3: 4.19526
  Sterimol/B4: 7.05945  Sterimol/L: 17.1944 
 
 Surface and Volume Properties
  Accessible surface: 564.068  Positive charged surface: 302.551  Negative charged surface: 261.517  Volume: 299.625
  Hydrophobic surface: 395.144  Hydrophilic surface: 168.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.