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MMsINC code: MMs01285554

Type: Ionized
Formula: C₁₃H₁₄ClNO₆S-2

SMILES:

Clc1ccc(cc1S(=O)(=O)NCCCCCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H16ClNO6S/c14-10-6-5-9(13(18)19)8-11(10)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.6305 kcal/mol

Physical Properties
Molecular Weight: 347.775 g/mol	logS: -2.93052	SlogP: -0.7079	Reactive groups: 0

Topological Properties
Globularity: 0.104624	Sterimol/B1: 2.38558	Sterimol/B2: 4.85533	Sterimol/B3: 4.87842
Sterimol/B4: 6.63704	Sterimol/L: 16.9471

Surface and Volume Properties
Accessible surface: 556.07	Positive charged surface: 247.585	Negative charged surface: 308.485	Volume: 282.375
Hydrophobic surface: 287.947	Hydrophilic surface: 268.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs01285553
ENAMINE-ZINC02683954