MMsINC Database Search


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MMsINC code: MMs01703274

Type: Neutral
Formula: C₁₅H₁₄ClNO₂S

SMILES:

Clc1ccc(SCCOc2ccccc2C(=O)N)cc1

InChI:

InChI=1/C15H14ClNO2S/c16-11-5-7-12(8-6-11)20-10-9-19-14-4-2-1-3-13(14)15(17)18/h1-8H,9-10H2,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1967 kcal/mol

Physical Properties
Molecular Weight: 307.801 g/mol	logS: -5.23741	SlogP: 3.61	Reactive groups: 0

Topological Properties
Globularity: 0.00515939	Sterimol/B1: 2.37477	Sterimol/B2: 2.37585	Sterimol/B3: 3.46172
Sterimol/B4: 6.39543	Sterimol/L: 17.4652

Surface and Volume Properties
Accessible surface: 544.167	Positive charged surface: 272.689	Negative charged surface: 271.477	Volume: 277.75
Hydrophobic surface: 412.079	Hydrophilic surface: 132.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.