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MMsINC code: MMs03076394

Type: Neutral
Formula: C₂₁H₂₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)NCC2(CCCC2)Cc2ccc(cc2)CC(O)=O)cc1

InChI:

InChI=1/C21H24ClNO4S/c22-18-7-9-19(10-8-18)28(26,27)23-15-21(11-1-2-12-21)14-17-5-3-16(4-6-17)13-20(24)25/h3-10,23H,1-2,11-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2342 kcal/mol

Physical Properties
Molecular Weight: 421.945 g/mol	logS: -5.3511	SlogP: 4.04844	Reactive groups: 0

Topological Properties
Globularity: 0.159055	Sterimol/B1: 3.09282	Sterimol/B2: 5.06715	Sterimol/B3: 5.58132
Sterimol/B4: 7.17851	Sterimol/L: 16.6317

Surface and Volume Properties
Accessible surface: 632.188	Positive charged surface: 352.919	Negative charged surface: 279.269	Volume: 376.125
Hydrophobic surface: 502.78	Hydrophilic surface: 129.408

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03076395
PUBCHEM-ZINC03795329