MMsINC Database Search


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

MMsINC code: MMs00287214

Type: Ionized
Formula: C₁₀H₁₀NO₄S₃-

SMILES:

s1c2c(nc1SCC(O)CS(=O)(=O)[O-])cccc2

InChI:

InChI=1/C10H11NO4S3/c12-7(6-18(13,14)15)5-16-10-11-8-3-1-2-4-9(8)17-10/h1-4,7,12H,5-6H2,(H,13,14,15)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5343 kcal/mol

Physical Properties
Molecular Weight: 304.391 g/mol	logS: -3.58266	SlogP: 1.2945	Reactive groups: 0

Topological Properties
Globularity: 0.0205117	Sterimol/B1: 2.96672	Sterimol/B2: 3.42646	Sterimol/B3: 3.44493
Sterimol/B4: 4.46588	Sterimol/L: 16.5265

Surface and Volume Properties
Accessible surface: 480.412	Positive charged surface: 197.952	Negative charged surface: 282.46	Volume: 237.875
Hydrophobic surface: 270.756	Hydrophilic surface: 209.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs00287213
ASINEX-ZINC03156492