MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03818194

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2ccc(cc2)C(O)=O)cc1C

InChI:

InChI=1/C17H15ClN2O4S/c1-10-8-13(6-7-14(10)18)24-9-15(21)20-17(25)19-12-4-2-11(3-5-12)16(22)23/h2-8H,9H2,1H3,(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)=136.79 kcal/mol

Physical Properties
Molecular Weight: 378.836 g/mol	logS: -5.75934	SlogP: 3.23862	Reactive groups: 0

Topological Properties
Globularity: 0.0111638	Sterimol/B1: 2.20563	Sterimol/B2: 2.45914	Sterimol/B3: 3.14802
Sterimol/B4: 5.78602	Sterimol/L: 21.2833

Surface and Volume Properties
Accessible surface: 622.679	Positive charged surface: 319.749	Negative charged surface: 302.929	Volume: 324.25
Hydrophobic surface: 400.859	Hydrophilic surface: 221.82

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03818195
PUBCHEM-ZINC06613145