MMsINC Database Search


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

MMsINC code: MMs00829482

Type: Ionized
Formula: C₁₄H₇ClNO₂S-

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C14H8ClNO2S/c15-13-6-5-12(19-13)11-7-9(14(17)18)8-3-1-2-4-10(8)16-11/h1-7H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.781 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -5.26655	SlogP: 2.9802	Reactive groups: 0

Topological Properties
Globularity: 0.00382473	Sterimol/B1: 2.45135	Sterimol/B2: 2.56052	Sterimol/B3: 3.62495
Sterimol/B4: 6.54531	Sterimol/L: 14.9866

Surface and Volume Properties
Accessible surface: 467.961	Positive charged surface: 162.214	Negative charged surface: 300.999	Volume: 243.375
Hydrophobic surface: 366.02	Hydrophilic surface: 101.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00829481
CHEMDIV-ZINC00035849