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MMsINC code: MMs02812175

Type: Neutral
Formula: C₁₈H₁₈ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)NCC2Cc3cc(ccc3C2)CC(O)=O)cc1

InChI:

InChI=1/C18H18ClNO4S/c19-16-3-5-17(6-4-16)25(23,24)20-11-13-8-14-2-1-12(10-18(21)22)7-15(14)9-13/h1-7,13,20H,8-11H2,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6752 kcal/mol

Physical Properties
Molecular Weight: 379.864 g/mol	logS: -4.07759	SlogP: 2.66031	Reactive groups: 0

Topological Properties
Globularity: 0.0744505	Sterimol/B1: 4.06251	Sterimol/B2: 4.29137	Sterimol/B3: 4.32727
Sterimol/B4: 5.66092	Sterimol/L: 18.3612

Surface and Volume Properties
Accessible surface: 613.858	Positive charged surface: 320.845	Negative charged surface: 293.014	Volume: 329.5
Hydrophobic surface: 442.615	Hydrophilic surface: 171.243

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

MMs02812176
PUBCHEM-ZINC01484818