MMsINC Database Search


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MMsINC code: MMs02945458

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

s1cccc1C(=O)NCCOc1ccccc1-c1ccccc1

InChI:

InChI=1/C19H17NO2S/c21-19(18-11-6-14-23-18)20-12-13-22-17-10-5-4-9-16(17)15-7-2-1-3-8-15/h1-11,14H,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9037 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.60878	SlogP: 4.2239	Reactive groups: 0

Topological Properties
Globularity: 0.113776	Sterimol/B1: 2.42799	Sterimol/B2: 3.16985	Sterimol/B3: 5.02261
Sterimol/B4: 8.5769	Sterimol/L: 15.6234

Surface and Volume Properties
Accessible surface: 571.934	Positive charged surface: 302.091	Negative charged surface: 265.056	Volume: 314.25
Hydrophobic surface: 531.426	Hydrophilic surface: 40.508

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.