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MMsINC code: MMs03215411

Type: Neutral
Formula: C₉H₁₅NO₄S

SMILES:

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

InChI:

InChI=1/C9H15NO4S/c1-6(11)3-4-15-5-8(9(13)14)10-7(2)12/h8H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5437 kcal/mol

Physical Properties
Molecular Weight: 233.288 g/mol	logS: -0.97882	SlogP: 0.288	Reactive groups: 1

Topological Properties
Globularity: 0.0409192	Sterimol/B1: 2.7314	Sterimol/B2: 3.12308	Sterimol/B3: 4.24181
Sterimol/B4: 5.70253	Sterimol/L: 14.2601

Surface and Volume Properties
Accessible surface: 472.574	Positive charged surface: 292.714	Negative charged surface: 179.86	Volume: 215.25
Hydrophobic surface: 278.681	Hydrophilic surface: 193.893

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

MMs03215412
PUBCHEM-ZINC05159614