MMsINC Database Search


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

MMsINC code: MMs01971870

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄S-

SMILES:

Clc1ccc(N2C(=O)c3sc4CCCCc4c3N(CC(=O)[O-])C2=O)cc1

InChI:

InChI=1/C18H15ClN2O4S/c19-10-5-7-11(8-6-10)21-17(24)16-15(20(18(21)25)9-14(22)23)12-3-1-2-4-13(12)26-16/h5-8H,1-4,9H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4635 kcal/mol

Physical Properties
Molecular Weight: 389.839 g/mol	logS: -5.43584	SlogP: 2.61694	Reactive groups: 0

Topological Properties
Globularity: 0.035221	Sterimol/B1: 2.87876	Sterimol/B2: 3.3606	Sterimol/B3: 5.26079
Sterimol/B4: 5.51508	Sterimol/L: 17.4893

Surface and Volume Properties
Accessible surface: 569.261	Positive charged surface: 272.395	Negative charged surface: 296.866	Volume: 325.375
Hydrophobic surface: 437.007	Hydrophilic surface: 132.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01971869
IBS-ZINC06764466