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MMsINC code: MMs00841524

Type: Neutral
Formula: C₁₄H₁₇NO₄S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1OCC)C(O)=O

InChI:

InChI=1/C14H17NO4S/c1-3-19-12-7-5-4-6-10(12)13-15(9(2)16)11(8-20-13)14(17)18/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1202 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -2.82726	SlogP: 2.2279	Reactive groups: 0

Topological Properties
Globularity: 0.164651	Sterimol/B1: 2.36457	Sterimol/B2: 4.14194	Sterimol/B3: 4.14425
Sterimol/B4: 6.95018	Sterimol/L: 14.3638

Surface and Volume Properties
Accessible surface: 497.499	Positive charged surface: 309.709	Negative charged surface: 187.79	Volume: 267.5
Hydrophobic surface: 331.123	Hydrophilic surface: 166.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00841525
CHEMDIV-ZINC00214953