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MMsINC code: MMs03422591

Type: Neutral
Formula: C₇H₁₄NO₄PS₂

SMILES:

S(P(=S)(OCC)C)CC(=O)NCC(O)=O

InChI:

InChI=1/C7H14NO4PS2/c1-3-12-13(2,14)15-5-6(9)8-4-7(10)11/h3-5H2,1-2H3,(H,8,9)(H,10,11)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9953 kcal/mol

Physical Properties
Molecular Weight: 271.298 g/mol	logS: -2.20952	SlogP: 0.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0650904	Sterimol/B1: 2.51436	Sterimol/B2: 3.61208	Sterimol/B3: 3.89123
Sterimol/B4: 4.9495	Sterimol/L: 15.824

Surface and Volume Properties
Accessible surface: 476.34	Positive charged surface: 284.858	Negative charged surface: 191.482	Volume: 226
Hydrophobic surface: 207.352	Hydrophilic surface: 268.988

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

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Ions/Tautomers related molecules

MMs03422592
PUBCHEM-ZINC05862798