MMsINC Database Search


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MMsINC code: MMs00845433

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C19H23NO2S/c1-15-7-11-18(12-8-15)20-23(21,22)19-13-9-17(10-14-19)16-5-3-2-4-6-16/h7-14,16,20H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7284 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -6.46862	SlogP: 4.84352	Reactive groups: 0

Topological Properties
Globularity: 0.0986516	Sterimol/B1: 2.21385	Sterimol/B2: 3.30089	Sterimol/B3: 4.39883
Sterimol/B4: 9.04712	Sterimol/L: 15.4837

Surface and Volume Properties
Accessible surface: 578.427	Positive charged surface: 366.381	Negative charged surface: 212.046	Volume: 323.25
Hydrophobic surface: 497.536	Hydrophilic surface: 80.891

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.