MMsINC Database Search


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MMsINC code: MMs00062980

Type: Neutral
Formula: C₁₆H₁₂ClNO₂S

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C16H12ClNO2S/c1-20-11-8-6-10(7-9-11)18-16(19)15-14(17)12-4-2-3-5-13(12)21-15/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6011 kcal/mol

Physical Properties
Molecular Weight: 317.796 g/mol	logS: -5.79289	SlogP: 4.8156	Reactive groups: 0

Topological Properties
Globularity: 0.0119945	Sterimol/B1: 2.51829	Sterimol/B2: 3.1789	Sterimol/B3: 3.5708
Sterimol/B4: 5.22713	Sterimol/L: 18.0773

Surface and Volume Properties
Accessible surface: 526.521	Positive charged surface: 271.512	Negative charged surface: 249.076	Volume: 277.5
Hydrophobic surface: 482.894	Hydrophilic surface: 43.627

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.