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MMsINC code: MMs02905005

Type: Neutral
Formula: C₈H₁₅NO₄S

SMILES:

S(CC(NC(=O)C)C(O)=O)CCCO

InChI:

InChI=1/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6487 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: -0.75742	SlogP: -0.3087	Reactive groups: 0

Topological Properties
Globularity: 0.0454561	Sterimol/B1: 2.13959	Sterimol/B2: 2.56171	Sterimol/B3: 3.33036
Sterimol/B4: 7.65826	Sterimol/L: 13.8932

Surface and Volume Properties
Accessible surface: 455.602	Positive charged surface: 308.222	Negative charged surface: 147.379	Volume: 202.375
Hydrophobic surface: 245.14	Hydrophilic surface: 210.462

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02905006
PUBCHEM-ZINC02585433