MMsINC Database Search


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MMsINC code: MMs01035686

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1c(ccc1C(=O)NCCCOC)-c1ccccc1

InChI:

InChI=1/C15H17NO2S/c1-18-11-5-10-16-15(17)14-9-8-13(19-14)12-6-3-2-4-7-12/h2-4,6-9H,5,10-11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.593 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -4.07727	SlogP: 3.1814	Reactive groups: 0

Topological Properties
Globularity: 0.00737339	Sterimol/B1: 2.37441	Sterimol/B2: 2.376	Sterimol/B3: 3.58321
Sterimol/B4: 6.21059	Sterimol/L: 18.5592

Surface and Volume Properties
Accessible surface: 542.421	Positive charged surface: 340.515	Negative charged surface: 201.905	Volume: 270.625
Hydrophobic surface: 486.274	Hydrophilic surface: 56.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.