MMsINC Database Search


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MMsINC code: MMs00345909

Type: Neutral
Formula: C₁₄H₁₈ClNO₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(O)=O)ccc1OCC

InChI:

InChI=1/C14H18ClNO5S/c1-2-21-13-4-3-11(9-12(13)15)22(19,20)16-7-5-10(6-8-16)14(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4978 kcal/mol

Physical Properties
Molecular Weight: 347.819 g/mol	logS: -2.71502	SlogP: 2.224	Reactive groups: 0

Topological Properties
Globularity: 0.0628805	Sterimol/B1: 2.54844	Sterimol/B2: 3.08008	Sterimol/B3: 5.45778
Sterimol/B4: 5.78807	Sterimol/L: 17.4344

Surface and Volume Properties
Accessible surface: 557.375	Positive charged surface: 321.538	Negative charged surface: 235.837	Volume: 291.625
Hydrophobic surface: 388.169	Hydrophilic surface: 169.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00345910
ASINEX-ZINC04511264