MMsINC Database Search


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MMsINC code: MMs01347538

Type: Neutral
Formula: C₁₈H₁₆ClFO₃S

SMILES:

Clc1sc(cc1)C(=O)COC(=O)C1(CCCC1)c1cc(F)ccc1

InChI:

InChI=1/C18H16ClFO3S/c19-16-7-6-15(24-16)14(21)11-23-17(22)18(8-1-2-9-18)12-4-3-5-13(20)10-12/h3-7,10H,1-2,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0251 kcal/mol

Physical Properties
Molecular Weight: 366.84 g/mol	logS: -6.40647	SlogP: 4.7785	Reactive groups: 0

Topological Properties
Globularity: 0.0822755	Sterimol/B1: 3.0621	Sterimol/B2: 3.43294	Sterimol/B3: 3.90546
Sterimol/B4: 7.57176	Sterimol/L: 16.1291

Surface and Volume Properties
Accessible surface: 586.997	Positive charged surface: 265.544	Negative charged surface: 321.452	Volume: 317.125
Hydrophobic surface: 534.972	Hydrophilic surface: 52.025

Pharmacophoric Properties
Hydrogen bond donors: 0	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.