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MMsINC code: MMs02092354

Type: Neutral
Formula: C₁₈H₁₇ClO₃S

SMILES:

Clc1ccc(cc1)CSC(CC(=O)c1ccc(cc1)C)C(O)=O

InChI:

InChI=1/C18H17ClO3S/c1-12-2-6-14(7-3-12)16(20)10-17(18(21)22)23-11-13-4-8-15(19)9-5-13/h2-9,17H,10-11H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9619 kcal/mol

Physical Properties
Molecular Weight: 348.85 g/mol	logS: -5.53554	SlogP: 4.87422	Reactive groups: 0

Topological Properties
Globularity: 0.0558227	Sterimol/B1: 3.06605	Sterimol/B2: 3.96476	Sterimol/B3: 4.00959
Sterimol/B4: 7.03679	Sterimol/L: 18.1387

Surface and Volume Properties
Accessible surface: 610.109	Positive charged surface: 303.526	Negative charged surface: 306.583	Volume: 321
Hydrophobic surface: 480.058	Hydrophilic surface: 130.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02092355
KEYORGANICS-ZINC00044316