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MMsINC code: MMs02401749

Type: Ionized
Formula: C₆H₇NO₄S₂-2

SMILES:

SC(=S)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C6H9NO4S2/c8-4(9)2-1-3(5(10)11)7-6(12)13/h3H,1-2H2,(H,8,9)(H,10,11)(H2,7,12,13)/p-2/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.378 kcal/mol

Physical Properties
Molecular Weight: 221.257 g/mol	logS: -2.63876	SlogP: -2.5607	Reactive groups: 0

Topological Properties
Globularity: 0.175586	Sterimol/B1: 3.04044	Sterimol/B2: 4.16306	Sterimol/B3: 4.4737
Sterimol/B4: 4.75678	Sterimol/L: 10.7358

Surface and Volume Properties
Accessible surface: 386.585	Positive charged surface: 130.345	Negative charged surface: 256.24	Volume: 174.875
Hydrophobic surface: 77.7179	Hydrophilic surface: 308.8671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02401748
NCID-ZINC04769019