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MMsINC code: MMs00144701

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₄S-

SMILES:

Clc1cc(C(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2)c(OC)cc1

InChI:

InChI=1/C16H17ClN2O4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2451 kcal/mol

Physical Properties
Molecular Weight: 367.833 g/mol	logS: -4.39605	SlogP: 2.29267	Reactive groups: 0

Topological Properties
Globularity: 0.0231459	Sterimol/B1: 2.23071	Sterimol/B2: 3.0082	Sterimol/B3: 3.33762
Sterimol/B4: 8.17155	Sterimol/L: 18.6023

Surface and Volume Properties
Accessible surface: 606.904	Positive charged surface: 305.36	Negative charged surface: 301.544	Volume: 317.5
Hydrophobic surface: 467.618	Hydrophilic surface: 139.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00144700
ASINEX-ZINC00641902