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MMsINC code: MMs01870689

Type: Neutral
Formula: C₈H₁₆NO₅PS₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.0625 kcal/mol

Physical Properties
Molecular Weight: 301.324 g/mol	logS: -2.79129	SlogP: 1.2179	Reactive groups: 0

Topological Properties
Globularity: 0.1411	Sterimol/B1: 2.43345	Sterimol/B2: 2.69182	Sterimol/B3: 5.22498
Sterimol/B4: 8.05405	Sterimol/L: 13.2524

Surface and Volume Properties
Accessible surface: 507.765	Positive charged surface: 300.948	Negative charged surface: 206.817	Volume: 253.25
Hydrophobic surface: 221.653	Hydrophilic surface: 286.112

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs01870690
IBS-ZINC03193290