MMsINC Database Search


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

MMsINC code: MMs00021119

Type: Neutral
Formula: C₇H₈ClN₃O₄S₂

SMILES:

Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N

InChI:

InChI=1/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.3003 kcal/mol

Physical Properties
Molecular Weight: 297.743 g/mol	logS: -1.83456	SlogP: -0.3513	Reactive groups: 0

Topological Properties
Globularity: 0.0720314	Sterimol/B1: 2.73716	Sterimol/B2: 3.12173	Sterimol/B3: 3.39745
Sterimol/B4: 6.11695	Sterimol/L: 12.183

Surface and Volume Properties
Accessible surface: 421.464	Positive charged surface: 194.378	Negative charged surface: 227.086	Volume: 206
Hydrophobic surface: 158.864	Hydrophilic surface: 262.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00021120
ALFAAESAR-ZINC00896569