MMsINC Database Search


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MMsINC code: MMs03123515

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S1\C(=C/c2cc(O)ccc2)\C(=O)N(CC(=O)Nc2ccccc2C)C1=O

InChI:

InChI=1/C19H16N2O4S/c1-12-5-2-3-8-15(12)20-17(23)11-21-18(24)16(26-19(21)25)10-13-6-4-7-14(22)9-13/h2-10,22H,11H2,1H3,(H,20,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3868 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -4.77962	SlogP: 3.37562	Reactive groups: 0

Topological Properties
Globularity: 0.112156	Sterimol/B1: 2.06613	Sterimol/B2: 3.90697	Sterimol/B3: 6.6362
Sterimol/B4: 7.30857	Sterimol/L: 15.7845

Surface and Volume Properties
Accessible surface: 607.771	Positive charged surface: 324.41	Negative charged surface: 283.361	Volume: 329.875
Hydrophobic surface: 417.914	Hydrophilic surface: 189.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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.