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ENAMINE-ZINC03234143

 MMsINC code: MMs01320730
Type: Neutral
Formula: C20H15N3O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)Nc1ccccc1C#N)=O
InChI:   InChI=1/C20H15N3O5S2/c21-12-14-6-1-3-8-16(14)22-18(24)13-28-20(25)15-7-2-4-9-17(15)23-30(26,27)19-10-5-11-29-19/h1-11,23H,13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.488 g/mol  logS: -5.74082  SlogP: 3.21608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690556  Sterimol/B1: 4.30066  Sterimol/B2: 4.99679  Sterimol/B3: 5.06074
  Sterimol/B4: 6.18275  Sterimol/L: 17.9732 
 
 Surface and Volume Properties
  Accessible surface: 672.498  Positive charged surface: 328.45  Negative charged surface: 344.048  Volume: 372.375
  Hydrophobic surface: 467.422  Hydrophilic surface: 205.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.