MMsINC Database Search


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MMsINC code: MMs01414618

Type: Neutral
Formula: C₂₀H₂₄ClNO₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(OCc1ccccc1OCC)=O

InChI:

InChI=1/C20H24ClNO5S/c1-4-22(5-2)28(24,25)19-13-15(11-12-17(19)21)20(23)27-14-16-9-7-8-10-18(16)26-6-3/h7-13H,4-6,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7024 kcal/mol

Physical Properties
Molecular Weight: 425.933 g/mol	logS: -5.21437	SlogP: 4.3926	Reactive groups: 0

Topological Properties
Globularity: 0.0323783	Sterimol/B1: 2.41255	Sterimol/B2: 4.11664	Sterimol/B3: 5.49605
Sterimol/B4: 6.36489	Sterimol/L: 18.5868

Surface and Volume Properties
Accessible surface: 680.825	Positive charged surface: 397.788	Negative charged surface: 283.038	Volume: 384.75
Hydrophobic surface: 524.78	Hydrophilic surface: 156.045

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.