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MMsINC code: MMs03818196

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2cccc(C(O)=O)c2C)cc1C

InChI:

InChI=1/C18H17ClN2O4S/c1-10-8-12(6-7-14(10)19)25-9-16(22)21-18(26)20-15-5-3-4-13(11(15)2)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.172 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -5.91981	SlogP: 3.54704	Reactive groups: 0

Topological Properties
Globularity: 0.0172065	Sterimol/B1: 2.28054	Sterimol/B2: 3.43942	Sterimol/B3: 3.72351
Sterimol/B4: 5.43729	Sterimol/L: 21.3276

Surface and Volume Properties
Accessible surface: 632.82	Positive charged surface: 336.835	Negative charged surface: 295.985	Volume: 339.625
Hydrophobic surface: 430.852	Hydrophilic surface: 201.968

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

MMs03818197
PUBCHEM-ZINC06613146