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MMsINC code: MMs01834288

Type: Neutral
Formula: C₁₈H₁₃NO₄S

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(Cc2cc(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C18H13NO4S/c20-16-15(10-12-5-2-1-3-6-12)24-18(23)19(16)11-13-7-4-8-14(9-13)17(21)22/h1-10H,11H2,(H,21,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9705 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -4.72197	SlogP: 3.8877	Reactive groups: 0

Topological Properties
Globularity: 0.120186	Sterimol/B1: 3.28485	Sterimol/B2: 4.39969	Sterimol/B3: 4.61549
Sterimol/B4: 7.33159	Sterimol/L: 13.6202

Surface and Volume Properties
Accessible surface: 553.385	Positive charged surface: 280.837	Negative charged surface: 272.548	Volume: 301.5
Hydrophobic surface: 355.798	Hydrophilic surface: 197.587

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

MMs01834289
IBS-ZINC02330473