MMsINC Database Search


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MMsINC code: MMs03007453

Type: Neutral
Formula: C₁₃H₉ClO₂S

SMILES:

Clc1ccc(Sc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C13H9ClO2S/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4008 kcal/mol

Physical Properties
Molecular Weight: 264.732 g/mol	logS: -4.93383	SlogP: 4.1894	Reactive groups: 0

Topological Properties
Globularity: 0.0855211	Sterimol/B1: 3.19751	Sterimol/B2: 3.49078	Sterimol/B3: 3.80327
Sterimol/B4: 5.35395	Sterimol/L: 14.8961

Surface and Volume Properties
Accessible surface: 459.029	Positive charged surface: 195.952	Negative charged surface: 263.076	Volume: 230.75
Hydrophobic surface: 328.929	Hydrophilic surface: 130.1

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

MMs03007454
PUBCHEM-ZINC03200334