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MMsINC code: MMs03434199

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)NC(=S)Nc2cc(ccc2C)C(O)=O)cc1

InChI:

InChI=1/C18H17ClN2O4S/c1-10-3-4-12(17(23)24)8-14(10)20-18(26)21-16(22)9-25-15-6-5-13(19)7-11(15)2/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)=132.833 kcal/mol

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

Topological Properties
Globularity: 0.0248819	Sterimol/B1: 2.15061	Sterimol/B2: 2.86164	Sterimol/B3: 3.76756
Sterimol/B4: 8.13171	Sterimol/L: 19.7666

Surface and Volume Properties
Accessible surface: 645.221	Positive charged surface: 337.282	Negative charged surface: 307.939	Volume: 341.875
Hydrophobic surface: 443.444	Hydrophilic surface: 201.777

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

MMs03434200
PUBCHEM-ZINC05897294