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PUBCHEM-ZINC05590983

MMsINC code: MMs03315674

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₄S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)NC(C)c1ccccc1OCCCC

InChI:

InChI=1/C19H23ClN2O4S/c1-3-4-11-26-17-8-6-5-7-15(17)13(2)22-19(23)14-9-10-16(20)18(12-14)27(21,24)25/h5-10,12-13H,3-4,11H2,1-2H3,(H3,21,22,23,24,25)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7591 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.914 g/mol	logS: -5.70599	SlogP: 4.077	Reactive groups: 0

Topological Properties
Globularity: 0.121673	Sterimol/B1: 2.13861	Sterimol/B2: 4.35027	Sterimol/B3: 4.46981
Sterimol/B4: 10.8405	Sterimol/L: 16.1539

Surface and Volume Properties
Accessible surface: 686.458	Positive charged surface: 356.941	Negative charged surface: 329.517	Volume: 370.25
Hydrophobic surface: 508.512	Hydrophilic surface: 177.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs03315673
PUBCHEM-ZINC05590983