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MMsINC code: MMs03219289

Type: Neutral
Formula: C₁₄H₁₇NO₄S

SMILES:

S(C(=O)C)CC(Cc1ccccc1)C(=O)NCC(O)=O

InChI:

InChI=1/C14H17NO4S/c1-10(16)20-9-12(14(19)15-8-13(17)18)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,19)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1514 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -2.73135	SlogP: 1.32577	Reactive groups: 0

Topological Properties
Globularity: 0.0830398	Sterimol/B1: 2.44764	Sterimol/B2: 3.25314	Sterimol/B3: 3.6413
Sterimol/B4: 8.46516	Sterimol/L: 15.3633

Surface and Volume Properties
Accessible surface: 530.06	Positive charged surface: 313.647	Negative charged surface: 216.413	Volume: 271.625
Hydrophobic surface: 345.596	Hydrophilic surface: 184.464

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

MMs03219290
PUBCHEM-ZINC05166978