MMsINC Database Search


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MMsINC code: MMs03510558

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(Nc2cc(cc(c2)C)C)CC1)c1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-15-12-16(2)14-18(13-15)20-17-8-10-21(11-9-17)24(22,23)19-6-4-3-5-7-19/h3-7,12-14,17,20H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7338 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.38946	SlogP: 3.56864	Reactive groups: 0

Topological Properties
Globularity: 0.0555924	Sterimol/B1: 1.97606	Sterimol/B2: 3.10034	Sterimol/B3: 4.77348
Sterimol/B4: 7.49352	Sterimol/L: 17.9821

Surface and Volume Properties
Accessible surface: 606.625	Positive charged surface: 375.655	Negative charged surface: 230.97	Volume: 335.875
Hydrophobic surface: 538.654	Hydrophilic surface: 67.971

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.