MMsINC Database Search


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MMsINC code: MMs01327014

Type: Neutral
Formula: C₁₉H₁₃NO₂S₂

SMILES:

s1cccc1/C(=C/c1sccc1)/C(OCc1ccc(cc1)C#N)=O

InChI:

InChI=1/C19H13NO2S2/c20-12-14-5-7-15(8-6-14)13-22-19(21)17(18-4-2-10-24-18)11-16-3-1-9-23-16/h1-11H,13H2/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4836 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.78209	SlogP: 5.23168	Reactive groups: 0

Topological Properties
Globularity: 0.0861616	Sterimol/B1: 3.07096	Sterimol/B2: 3.50947	Sterimol/B3: 4.15936
Sterimol/B4: 8.73086	Sterimol/L: 17.3745

Surface and Volume Properties
Accessible surface: 613.892	Positive charged surface: 289.448	Negative charged surface: 324.444	Volume: 323.375
Hydrophobic surface: 512.886	Hydrophilic surface: 101.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.