MMsINC Database Search


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

MMsINC code: MMs03891905

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=S)NC(=O)c2cc(OCCC)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6139 kcal/mol

Physical Properties
Molecular Weight: 391.855 g/mol	logS: -6.36186	SlogP: 2.6191	Reactive groups: 0

Topological Properties
Globularity: 0.044083	Sterimol/B1: 2.60939	Sterimol/B2: 4.60074	Sterimol/B3: 5.50148
Sterimol/B4: 6.23382	Sterimol/L: 21.1625

Surface and Volume Properties
Accessible surface: 650.688	Positive charged surface: 309.758	Negative charged surface: 340.93	Volume: 344.875
Hydrophobic surface: 444.364	Hydrophilic surface: 206.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03891904
PUBCHEM-ZINC06891120