MMsINC Database Search


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

MMsINC code: MMs02623876

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₇S₂-

SMILES:

Clc1cc(NCc2occc2)c(cc1S(=O)(=O)NS(=O)(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H15ClN2O7S2/c19-15-10-16(20-11-12-5-4-8-28-12)14(18(22)23)9-17(15)30(26,27)21-29(24,25)13-6-2-1-3-7-13/h1-10,20-21H,11H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.6705 kcal/mol

Physical Properties
Molecular Weight: 469.902 g/mol	logS: -5.83252	SlogP: 1.8422	Reactive groups: 0

Topological Properties
Globularity: 0.181859	Sterimol/B1: 2.67487	Sterimol/B2: 3.24293	Sterimol/B3: 6.39314
Sterimol/B4: 6.77206	Sterimol/L: 15.1799

Surface and Volume Properties
Accessible surface: 578.373	Positive charged surface: 222.141	Negative charged surface: 356.232	Volume: 369.25
Hydrophobic surface: 360.887	Hydrophilic surface: 217.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Parent related molecule:

MMs02623875
PHARMEK-ZINC01883985