MMsINC Database Search


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MMsINC code: MMs03179134

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

S1(=O)(=O)CC(N(C(=O)C)c2c3c(ccc2)cccc3)C=C1

InChI:

InChI=1/C16H15NO3S/c1-12(18)17(14-9-10-21(19,20)11-14)16-8-4-6-13-5-2-3-7-15(13)16/h2-10,14H,11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.234 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.8988	SlogP: 2.5034	Reactive groups: 0

Topological Properties
Globularity: 0.364096	Sterimol/B1: 2.55534	Sterimol/B2: 2.7621	Sterimol/B3: 6.48259
Sterimol/B4: 6.92363	Sterimol/L: 11.2851

Surface and Volume Properties
Accessible surface: 467.695	Positive charged surface: 245.545	Negative charged surface: 218.261	Volume: 270
Hydrophobic surface: 376.004	Hydrophilic surface: 91.691

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