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MMsINC code: MMs01821916

Type: Ionized
Formula: C₁₉H₁₃ClNO₃S-

SMILES:

Clc1cc(ccc1)C(=O)Nc1scc(-c2ccc(cc2)C)c1C(=O)[O-]

InChI:

InChI=1/C19H14ClNO3S/c1-11-5-7-12(8-6-11)15-10-25-18(16(15)19(23)24)21-17(22)13-3-2-4-14(20)9-13/h2-10H,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1126 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -7.18432	SlogP: 3.99272	Reactive groups: 0

Topological Properties
Globularity: 0.0336684	Sterimol/B1: 3.41842	Sterimol/B2: 3.60103	Sterimol/B3: 4.38943
Sterimol/B4: 5.5896	Sterimol/L: 18.465

Surface and Volume Properties
Accessible surface: 595.499	Positive charged surface: 264.476	Negative charged surface: 331.023	Volume: 324
Hydrophobic surface: 494.399	Hydrophilic surface: 101.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01821915
IBS-ZINC02276230