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MMsINC code: MMs03144927

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₆S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3482 kcal/mol

Physical Properties
Molecular Weight: 390.844 g/mol	logS: -2.82684	SlogP: 0.99782	Reactive groups: 0

Topological Properties
Globularity: 0.168137	Sterimol/B1: 2.25769	Sterimol/B2: 4.35157	Sterimol/B3: 5.68368
Sterimol/B4: 7.58979	Sterimol/L: 15.317

Surface and Volume Properties
Accessible surface: 580.07	Positive charged surface: 350.867	Negative charged surface: 229.203	Volume: 320.25
Hydrophobic surface: 318.151	Hydrophilic surface: 261.919

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03144928
PUBCHEM-ZINC04644023