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MMsINC code: MMs03144928

Type: Ionized
Formula: C₁₅H₁₈ClN₂O₆S-

SMILES:

Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)N1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C15H19ClN2O6S/c1-9-6-11(16)13(7-12(9)24-8-14(17)19)25(22,23)18-4-2-10(3-5-18)15(20)21/h6-7,10H,2-5,8H2,1H3,(H2,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8954 kcal/mol

Physical Properties
Molecular Weight: 389.836 g/mol	logS: -3.08729	SlogP: -0.33688	Reactive groups: 0

Topological Properties
Globularity: 0.1777	Sterimol/B1: 2.52962	Sterimol/B2: 4.74724	Sterimol/B3: 5.63501
Sterimol/B4: 7.31804	Sterimol/L: 15.0926

Surface and Volume Properties
Accessible surface: 572.838	Positive charged surface: 311.207	Negative charged surface: 261.631	Volume: 321.25
Hydrophobic surface: 323.029	Hydrophilic surface: 249.809

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

MMs03144927
PUBCHEM-ZINC04644023