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MMsINC code: MMs01278733

Type: Neutral
Formula: C₁₄H₁₈ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1C(O)=O

InChI:

InChI=1/C14H18ClNO4S/c1-16(10-5-3-2-4-6-10)21(19,20)11-7-8-13(15)12(9-11)14(17)18/h7-10H,2-6H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.405 kcal/mol

Physical Properties
Molecular Weight: 331.82 g/mol	logS: -3.47327	SlogP: 2.9914	Reactive groups: 0

Topological Properties
Globularity: 0.125214	Sterimol/B1: 2.3458	Sterimol/B2: 2.98221	Sterimol/B3: 5.03917
Sterimol/B4: 7.00875	Sterimol/L: 14.3096

Surface and Volume Properties
Accessible surface: 518.264	Positive charged surface: 304.659	Negative charged surface: 213.605	Volume: 285.625
Hydrophobic surface: 377.2	Hydrophilic surface: 141.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01278734
ENAMINE-ZINC02655716