MMsINC Database Search


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MMsINC code: MMs00729649

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(C(CCCC)C(O)=O)CC(=O)Nc1ccccc1

InChI:

InChI=1/C14H19NO3S/c1-2-3-9-12(14(17)18)19-10-13(16)15-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6811 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -4.13411	SlogP: 3.0017	Reactive groups: 0

Topological Properties
Globularity: 0.0343971	Sterimol/B1: 2.15405	Sterimol/B2: 2.8929	Sterimol/B3: 3.53294
Sterimol/B4: 7.89225	Sterimol/L: 16.7526

Surface and Volume Properties
Accessible surface: 550.427	Positive charged surface: 347.266	Negative charged surface: 203.161	Volume: 272.5
Hydrophobic surface: 379.676	Hydrophilic surface: 170.751

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

MMs00729650
CHEMBRIDGE-ZINC02866587