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MMsINC code: MMs00144700

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1cc(C(=O)NCCc2ccc(S(=O)(=O)N)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,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4712 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -4.37166	SlogP: 1.96847	Reactive groups: 0

Topological Properties
Globularity: 0.0330618	Sterimol/B1: 2.53704	Sterimol/B2: 3.61719	Sterimol/B3: 3.61724
Sterimol/B4: 8.67204	Sterimol/L: 18.7653

Surface and Volume Properties
Accessible surface: 615.374	Positive charged surface: 339.201	Negative charged surface: 276.173	Volume: 317
Hydrophobic surface: 443.515	Hydrophilic surface: 171.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00144701
ASINEX-ZINC00641902