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MMsINC code: MMs01870690

Type: Ionized
Formula: C₈H₁₅NO₅PS₂-

SMILES:

S(P(=S)(OCC)OCC)CC(=O)NCC(=O)[O-]

InChI:

InChI=1/C8H16NO5PS2/c1-3-13-15(16,14-4-2)17-6-7(10)9-5-8(11)12/h3-6H2,1-2H3,(H,9,10)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.15932 kcal/mol

Physical Properties
Molecular Weight: 300.316 g/mol	logS: -3.05174	SlogP: -0.1168	Reactive groups: 0

Topological Properties
Globularity: 0.246402	Sterimol/B1: 2.61417	Sterimol/B2: 3.22193	Sterimol/B3: 5.41298
Sterimol/B4: 8.18626	Sterimol/L: 11.2256

Surface and Volume Properties
Accessible surface: 485.226	Positive charged surface: 255.888	Negative charged surface: 229.338	Volume: 252.625
Hydrophobic surface: 221.513	Hydrophilic surface: 263.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01870689
IBS-ZINC03193290