MMsINC Database Search


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MMsINC code: MMs01436636

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

s1cccc1C(=O)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C16H17NO2S/c18-14(15-7-4-12-20-15)8-9-16(19)17-11-10-13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1661 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.26224	SlogP: 3.06987	Reactive groups: 0

Topological Properties
Globularity: 0.0333194	Sterimol/B1: 3.04035	Sterimol/B2: 3.61709	Sterimol/B3: 3.61974
Sterimol/B4: 4.61181	Sterimol/L: 19.5119

Surface and Volume Properties
Accessible surface: 559.602	Positive charged surface: 309.819	Negative charged surface: 249.783	Volume: 280.625
Hydrophobic surface: 479.135	Hydrophilic surface: 80.467

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.