MMsINC Database Search


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MMsINC code: MMs00773814

Type: Neutral
Formula: C₂₀H₂₅ClO₃S

SMILES:

Clc1ccc(cc1)CS(=O)CC(O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H25ClO3S/c1-20(2,3)16-6-10-19(11-7-16)24-12-18(22)14-25(23)13-15-4-8-17(21)9-5-15/h4-11,18,22H,12-14H2,1-3H3/t18-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5258 kcal/mol

Physical Properties
Molecular Weight: 380.936 g/mol	logS: -6.01514	SlogP: 4.5925	Reactive groups: 0

Topological Properties
Globularity: 0.0339593	Sterimol/B1: 2.33868	Sterimol/B2: 3.9692	Sterimol/B3: 4.1975
Sterimol/B4: 4.91803	Sterimol/L: 22.6117

Surface and Volume Properties
Accessible surface: 680.175	Positive charged surface: 394.833	Negative charged surface: 285.342	Volume: 363.375
Hydrophobic surface: 554.921	Hydrophilic surface: 125.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.