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MMsINC code: MMs01528906

Type: Neutral
Formula: C₁₄H₁₁ClO₂S

SMILES:

Clc1ccc(SCc2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C14H11ClO2S/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4637 kcal/mol

Physical Properties
Molecular Weight: 278.759 g/mol	logS: -4.87787	SlogP: 4.5969	Reactive groups: 0

Topological Properties
Globularity: 0.0665951	Sterimol/B1: 2.4621	Sterimol/B2: 3.735	Sterimol/B3: 3.99009
Sterimol/B4: 6.38071	Sterimol/L: 16.6186

Surface and Volume Properties
Accessible surface: 493.891	Positive charged surface: 220.232	Negative charged surface: 273.66	Volume: 247.625
Hydrophobic surface: 363.217	Hydrophilic surface: 130.674

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

MMs01528907
ENAMINE-ZINC03887746