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MMsINC code: MMs02713153

Type: Neutral
Formula: C₁₄H₁₈ClNO₅S

SMILES:

Clc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(O)=O

InChI:

InChI=1/C14H18ClNO5S/c15-12-8-11(6-7-13(12)21-9-14(17)18)22(19,20)16-10-4-2-1-3-5-10/h6-8,10,16H,1-5,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3606 kcal/mol

Physical Properties
Molecular Weight: 347.819 g/mol	logS: -3.47451	SlogP: 2.4144	Reactive groups: 0

Topological Properties
Globularity: 0.0927776	Sterimol/B1: 3.02582	Sterimol/B2: 3.74175	Sterimol/B3: 5.47197
Sterimol/B4: 5.9258	Sterimol/L: 16.1673

Surface and Volume Properties
Accessible surface: 556.612	Positive charged surface: 314.531	Negative charged surface: 242.082	Volume: 292.375
Hydrophobic surface: 375.087	Hydrophilic surface: 181.525

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02713154
PUBCHEM-ZINC00612402