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ENAMINE-ZINC03299043

 MMsINC code: MMs01357489
Type: Neutral
Formula: C15H8N2O4S
SMILES:   S1(=O)(=O)N(C(=O)c2ccc(cc2)C#N)C(=O)c2c1cccc2
InChI:   InChI=1/C15H8N2O4S/c16-9-10-5-7-11(8-6-10)14(18)17-15(19)12-3-1-2-4-13(12)22(17,20)21/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.305 g/mol  logS: -4.33261  SlogP: 1.54318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00928912  Sterimol/B1: 2.82997  Sterimol/B2: 3.30005  Sterimol/B3: 4.19736
  Sterimol/B4: 4.54625  Sterimol/L: 16.1331 
 
 Surface and Volume Properties
  Accessible surface: 480.575  Positive charged surface: 208.099  Negative charged surface: 272.477  Volume: 254.5
  Hydrophobic surface: 276.817  Hydrophilic surface: 203.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.