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MMsINC code: MMs00533019

Type: Neutral
Formula: C₁₁H₁₁ClO₃S

SMILES:

Clc1ccc(cc1)C(=O)CSCCC(O)=O

InChI:

InChI=1/C11H11ClO3S/c12-9-3-1-8(2-4-9)10(13)7-16-6-5-11(14)15/h1-4H,5-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0763 kcal/mol

Physical Properties
Molecular Weight: 258.725 g/mol	logS: -3.29372	SlogP: 2.7306	Reactive groups: 0

Topological Properties
Globularity: 0.0108818	Sterimol/B1: 2.37398	Sterimol/B2: 2.37618	Sterimol/B3: 2.70329
Sterimol/B4: 5.31818	Sterimol/L: 17.291

Surface and Volume Properties
Accessible surface: 472.291	Positive charged surface: 230.251	Negative charged surface: 242.04	Volume: 227.25
Hydrophobic surface: 312.089	Hydrophilic surface: 160.202

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

MMs00533020
CHEMBLOCK-ZINC02578407