MMsINC Database Search


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MMsINC code: MMs01362250

Type: Neutral
Formula: C₁₄H₁₁ClO₂S

SMILES:

Clc1ccc(SCc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C14H11ClO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(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)=59.7785 kcal/mol

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

Topological Properties
Globularity: 0.0826296	Sterimol/B1: 2.44416	Sterimol/B2: 3.85007	Sterimol/B3: 3.89089
Sterimol/B4: 7.04354	Sterimol/L: 15.681

Surface and Volume Properties
Accessible surface: 483.266	Positive charged surface: 222.757	Negative charged surface: 260.509	Volume: 247
Hydrophobic surface: 376.442	Hydrophilic surface: 106.824

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01362251
ENAMINE-ZINC03307999