MMsINC Database Search


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

MMsINC code: MMs02257175

Type: Ionized
Formula: C₇H₁₀O₄S-2

SMILES:

S(C(CC(=O)[O-])C(=O)[O-])CCC

InChI:

InChI=1/C7H12O4S/c1-2-3-12-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5699 kcal/mol

Physical Properties
Molecular Weight: 190.219 g/mol	logS: -1.5059	SlogP: -1.6119	Reactive groups: 0

Topological Properties
Globularity: 0.0855426	Sterimol/B1: 2.96344	Sterimol/B2: 3.33282	Sterimol/B3: 3.78713
Sterimol/B4: 4.55683	Sterimol/L: 11.8376

Surface and Volume Properties
Accessible surface: 379.152	Positive charged surface: 190.475	Negative charged surface: 188.677	Volume: 167.625
Hydrophobic surface: 162.355	Hydrophilic surface: 216.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02257174
NCID-ZINC01604791