MMsINC Database Search


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MMsINC code: MMs02835447

Type: Neutral
Formula: C₂₁H₂₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2ccccc2OCCCCCC)\C#N)cc1

InChI:

InChI=1/C21H22ClNO3S/c1-2-3-4-7-14-26-21-9-6-5-8-17(21)15-20(16-23)27(24,25)19-12-10-18(22)11-13-19/h5-6,8-13,15H,2-4,7,14H2,1H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4044 kcal/mol

Physical Properties
Molecular Weight: 403.93 g/mol	logS: -7.10152	SlogP: 5.63748	Reactive groups: 0

Topological Properties
Globularity: 0.0512295	Sterimol/B1: 4.31169	Sterimol/B2: 4.45351	Sterimol/B3: 4.64024
Sterimol/B4: 9.3545	Sterimol/L: 18.097

Surface and Volume Properties
Accessible surface: 697.932	Positive charged surface: 373.898	Negative charged surface: 324.034	Volume: 376.375
Hydrophobic surface: 570.07	Hydrophilic surface: 127.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.