MMsINC Database Search


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MMsINC code: MMs00065256

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8461 kcal/mol

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

Topological Properties
Globularity: 0.0974465	Sterimol/B1: 2.48373	Sterimol/B2: 4.85036	Sterimol/B3: 5.11364
Sterimol/B4: 5.52222	Sterimol/L: 14.4223

Surface and Volume Properties
Accessible surface: 524.661	Positive charged surface: 284.382	Negative charged surface: 230.26	Volume: 300.875
Hydrophobic surface: 472.62	Hydrophilic surface: 52.041

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.