MMsINC Database Search


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MMsINC code: MMs01270403

Type: Neutral
Formula: C₁₉H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H19NO2S/c1-14(2)18-9-5-6-10-19(18)20-23(21,22)17-12-11-15-7-3-4-8-16(15)13-17/h3-14,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4327 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -6.11551	SlogP: 4.764	Reactive groups: 0

Topological Properties
Globularity: 0.262874	Sterimol/B1: 2.28606	Sterimol/B2: 3.17364	Sterimol/B3: 6.78256
Sterimol/B4: 7.10999	Sterimol/L: 13.707

Surface and Volume Properties
Accessible surface: 533.745	Positive charged surface: 284.362	Negative charged surface: 240.383	Volume: 310.625
Hydrophobic surface: 422.187	Hydrophilic surface: 111.558

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.