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MMsINC code: MMs01762515

Type: Ionized
Formula: C₁₅H₂₂ClN₂O₄S-

SMILES:

Clc1cc(NCC(C)C)c(cc1S(=O)(=O)NCC(C)C)C(=O)[O-]

InChI:

InChI=1/C15H23ClN2O4S/c1-9(2)7-17-13-6-12(16)14(5-11(13)15(19)20)23(21,22)18-8-10(3)4/h5-6,9-10,17-18H,7-8H2,1-4H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.22184 kcal/mol

Physical Properties
Molecular Weight: 361.87 g/mol	logS: -3.44496	SlogP: 1.7057	Reactive groups: 0

Topological Properties
Globularity: 0.0894799	Sterimol/B1: 3.14328	Sterimol/B2: 4.15057	Sterimol/B3: 4.79169
Sterimol/B4: 6.55312	Sterimol/L: 17.0326

Surface and Volume Properties
Accessible surface: 598.469	Positive charged surface: 338.751	Negative charged surface: 259.718	Volume: 325.75
Hydrophobic surface: 371.536	Hydrophilic surface: 226.933

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01762514
IBS-ZINC01203832