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MMsINC code: MMs01806950

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1ccc(cc1)CC(=O)NC(=S)Nc1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C17H15ClN2O4S/c1-24-14-7-4-11(16(22)23)9-13(14)19-17(25)20-15(21)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,22,23)(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.261 kcal/mol

Physical Properties
Molecular Weight: 378.836 g/mol	logS: -5.6339	SlogP: 3.10247	Reactive groups: 0

Topological Properties
Globularity: 0.0486201	Sterimol/B1: 2.54744	Sterimol/B2: 3.55482	Sterimol/B3: 3.88644
Sterimol/B4: 9.17406	Sterimol/L: 17.4999

Surface and Volume Properties
Accessible surface: 619.918	Positive charged surface: 349.473	Negative charged surface: 270.445	Volume: 325.125
Hydrophobic surface: 417.461	Hydrophilic surface: 202.457

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01806951
IBS-ZINC02220341