MMsINC Database Search


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

MMsINC code: MMs00228286

Type: Ionized
Formula: C₁₇H₁₂NO₄S₂-

SMILES:

S1\C(=C/c2c3c(cccc3)c(OC)cc2)\C(=O)N(CC(=O)[O-])C1=S

InChI:

InChI=1/C17H13NO4S2/c1-22-13-7-6-10(11-4-2-3-5-12(11)13)8-14-16(21)18(9-15(19)20)17(23)24-14/h2-8H,9H2,1H3,(H,19,20)/p-1/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0729 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -6.4225	SlogP: 1.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0431171	Sterimol/B1: 2.27969	Sterimol/B2: 3.64061	Sterimol/B3: 4.52017
Sterimol/B4: 8.07796	Sterimol/L: 17.115

Surface and Volume Properties
Accessible surface: 571.631	Positive charged surface: 276.036	Negative charged surface: 285.344	Volume: 309.625
Hydrophobic surface: 346.714	Hydrophilic surface: 224.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00228285
ASINEX-ZINC01059553