MMsINC Database Search


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MMsINC code: MMs01748301

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

s1cccc1C(C(C#N)C(OCC)=O)(C)c1ccccc1

InChI:

InChI=1/C17H17NO2S/c1-3-20-16(19)14(12-18)17(2,15-10-7-11-21-15)13-8-5-4-6-9-13/h4-11,14H,3H2,1-2H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8816 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -3.94004	SlogP: 3.75698	Reactive groups: 0

Topological Properties
Globularity: 0.146832	Sterimol/B1: 3.81267	Sterimol/B2: 4.1676	Sterimol/B3: 4.61148
Sterimol/B4: 7.13346	Sterimol/L: 14.6961

Surface and Volume Properties
Accessible surface: 517.685	Positive charged surface: 296.647	Negative charged surface: 221.038	Volume: 291.125
Hydrophobic surface: 412.187	Hydrophilic surface: 105.498

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.