MMsINC Database Search


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MMsINC code: MMs03819490

Type: Neutral
Formula: C₁₅H₁₉NO₃S

SMILES:

S1C(C)(C)C(N(C(=O)C)C1c1ccccc1)C(OC)=O

InChI:

InChI=1/C15H19NO3S/c1-10(17)16-12(14(18)19-4)15(2,3)20-13(16)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7543 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -3.51642	SlogP: 2.6962	Reactive groups: 0

Topological Properties
Globularity: 0.189781	Sterimol/B1: 2.4419	Sterimol/B2: 2.55998	Sterimol/B3: 5.65409
Sterimol/B4: 7.03763	Sterimol/L: 13.561

Surface and Volume Properties
Accessible surface: 496.32	Positive charged surface: 306.609	Negative charged surface: 189.71	Volume: 280.375
Hydrophobic surface: 395.07	Hydrophilic surface: 101.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.