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MMsINC code: MMs00051634

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(CCn1c(cc(C(O)=O)c1C)-c1ccccc1)CCO

InChI:

InChI=1/C16H19NO3S/c1-12-14(16(19)20)11-15(13-5-3-2-4-6-13)17(12)7-9-21-10-8-18/h2-6,11,18H,7-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0135 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.18942	SlogP: 3.15362	Reactive groups: 0

Topological Properties
Globularity: 0.0584915	Sterimol/B1: 2.19768	Sterimol/B2: 2.66318	Sterimol/B3: 3.75102
Sterimol/B4: 10.1764	Sterimol/L: 15.7882

Surface and Volume Properties
Accessible surface: 550.994	Positive charged surface: 340.432	Negative charged surface: 210.562	Volume: 294.125
Hydrophobic surface: 370.278	Hydrophilic surface: 180.716

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

MMs00051635
APOLLO-ZINC02380623