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MMsINC code: MMs01691222

Type: Neutral
Formula: C₁₄H₁₉NO₄S

SMILES:

S(C(C(O)=O)C)CC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C14H19NO4S/c1-10(14(17)18)20-9-13(16)15-8-7-11-3-5-12(19-2)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1236 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.95779	SlogP: 1.56017	Reactive groups: 0

Topological Properties
Globularity: 0.0305114	Sterimol/B1: 2.71254	Sterimol/B2: 3.33939	Sterimol/B3: 3.53309
Sterimol/B4: 4.63893	Sterimol/L: 20.2513

Surface and Volume Properties
Accessible surface: 571.462	Positive charged surface: 376.5	Negative charged surface: 194.962	Volume: 281.75
Hydrophobic surface: 372.249	Hydrophilic surface: 199.213

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

MMs01691223
ENAMINE-ZINC06650258