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MMsINC code: MMs00473094

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

S(CCC(NC(=O)c1c-2c(ccc1)C(=O)c1c-2cccc1)C(O)=O)C

InChI:

InChI=1/C19H17NO4S/c1-25-10-9-15(19(23)24)20-18(22)14-8-4-7-13-16(14)11-5-2-3-6-12(11)17(13)21/h2-8,15H,9-10H2,1H3,(H,20,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1693 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -5.57419	SlogP: 2.8341	Reactive groups: 0

Topological Properties
Globularity: 0.252346	Sterimol/B1: 2.15207	Sterimol/B2: 2.28446	Sterimol/B3: 7.05635
Sterimol/B4: 8.49205	Sterimol/L: 13.9538

Surface and Volume Properties
Accessible surface: 594.671	Positive charged surface: 315.417	Negative charged surface: 269.324	Volume: 324.375
Hydrophobic surface: 403.182	Hydrophilic surface: 191.489

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00473095
AURORAFEINCHEMIE-ZINC05244892