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MMsINC code: MMs01236438

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C16H17ClN2O4S/c17-13-3-5-14(6-4-13)23-11-16(20)19-10-9-12-1-7-15(8-2-12)24(18,21)22/h1-8H,9-11H2,(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)=43.6382 kcal/mol

Physical Properties
Molecular Weight: 368.841 g/mol	logS: -4.3981	SlogP: 1.72507	Reactive groups: 0

Topological Properties
Globularity: 0.0265304	Sterimol/B1: 2.43517	Sterimol/B2: 3.23236	Sterimol/B3: 4.46478
Sterimol/B4: 4.81834	Sterimol/L: 22.3238

Surface and Volume Properties
Accessible surface: 626.412	Positive charged surface: 318.482	Negative charged surface: 307.929	Volume: 316.75
Hydrophobic surface: 434.949	Hydrophilic surface: 191.463

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

MMs01236439
ENAMINE-ZINC00947771