MMsINC Database Search


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

MMsINC code: MMs02477538

Type: Ionized
Formula: C₉H₉N₄O₄S₃-

SMILES:

s1c(nnc1S(=O)([O-])=[NH])NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C9H9N4O4S3/c1-6-2-4-7(5-3-6)20(16,17)13-8-11-12-9(18-8)19(10,14)15/h2-5H,1H3,(H2-,10,11,13,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.319 kcal/mol

Physical Properties
Molecular Weight: 333.393 g/mol	logS: -4.31159	SlogP: 0.61892	Reactive groups: 0

Topological Properties
Globularity: 0.1115	Sterimol/B1: 2.61969	Sterimol/B2: 3.50439	Sterimol/B3: 4.30442
Sterimol/B4: 7.53855	Sterimol/L: 14.4202

Surface and Volume Properties
Accessible surface: 497.109	Positive charged surface: 187.443	Negative charged surface: 309.666	Volume: 246.125
Hydrophobic surface: 263.785	Hydrophilic surface: 233.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	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:

MMs02477537
NCID-ZINC05579280