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MMsINC code: MMs02826287

Type: Neutral
Formula: C₁₈H₁₈ClNO₅S

SMILES:

ClCC(=O)N(S(=O)(=O)c1ccc(cc1)C)C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H18ClNO5S/c1-13-7-9-15(10-8-13)26(24,25)20(17(21)12-19)16(18(22)23)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5519 kcal/mol

Physical Properties
Molecular Weight: 395.863 g/mol	logS: -4.76848	SlogP: 2.44699	Reactive groups: 1

Topological Properties
Globularity: 0.190632	Sterimol/B1: 4.42567	Sterimol/B2: 4.46339	Sterimol/B3: 5.39153
Sterimol/B4: 5.56609	Sterimol/L: 13.9235

Surface and Volume Properties
Accessible surface: 523.009	Positive charged surface: 244.504	Negative charged surface: 278.504	Volume: 336
Hydrophobic surface: 309.984	Hydrophilic surface: 213.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02826288
PUBCHEM-ZINC01852270