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MMsINC code: MMs01749563

Type: Neutral
Formula: C₁₉H₁₅NO₃S

SMILES:

s1c(cc(C(O)=O)c1NC(=O)c1cc(ccc1)C)-c1ccccc1

InChI:

InChI=1/C19H15NO3S/c1-12-6-5-9-14(10-12)17(21)20-18-15(19(22)23)11-16(24-18)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3521 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -6.15838	SlogP: 4.67402	Reactive groups: 0

Topological Properties
Globularity: 0.00196867	Sterimol/B1: 2.19517	Sterimol/B2: 2.5125	Sterimol/B3: 2.85557
Sterimol/B4: 8.73664	Sterimol/L: 17.7123

Surface and Volume Properties
Accessible surface: 578.545	Positive charged surface: 295.068	Negative charged surface: 283.477	Volume: 312.625
Hydrophobic surface: 460.256	Hydrophilic surface: 118.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01749564
IBS-ZINC00536306