MMsINC Database Search


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MMsINC code: MMs01368006

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)CCCc1ccccc1

InChI:

InChI=1/C19H17NO2S/c21-23(22)18-13-5-11-16-10-4-12-17(19(16)18)20(23)14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-13H,6,9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0442 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.38582	SlogP: 3.98127	Reactive groups: 0

Topological Properties
Globularity: 0.0958041	Sterimol/B1: 2.21733	Sterimol/B2: 4.7726	Sterimol/B3: 5.04793
Sterimol/B4: 5.42355	Sterimol/L: 15.7822

Surface and Volume Properties
Accessible surface: 554.782	Positive charged surface: 282.138	Negative charged surface: 262.239	Volume: 304.375
Hydrophobic surface: 488.86	Hydrophilic surface: 65.922

Pharmacophoric Properties
Hydrogen bond donors: 0	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.