MMsINC Database Search


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

MMsINC code: MMs01960772

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1ccccc1\C=C\1/SC(=O)N(CC(=O)NCCc2ccc(O)cc2)C/1=O

InChI:

InChI=1/C20H17ClN2O4S/c21-16-4-2-1-3-14(16)11-17-19(26)23(20(27)28-17)12-18(25)22-10-9-13-5-7-15(24)8-6-13/h1-8,11,24H,9-10,12H2,(H,22,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0846 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -5.35895	SlogP: 3.44077	Reactive groups: 0

Topological Properties
Globularity: 0.0422997	Sterimol/B1: 2.72178	Sterimol/B2: 4.43186	Sterimol/B3: 5.07764
Sterimol/B4: 5.43408	Sterimol/L: 21.4728

Surface and Volume Properties
Accessible surface: 669.847	Positive charged surface: 338.418	Negative charged surface: 331.429	Volume: 363.5
Hydrophobic surface: 464.311	Hydrophilic surface: 205.536

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.