MMsINC Database Search


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MMsINC code: MMs02650147

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O2S/c1-15-5-8-18(9-6-15)24(22,23)21-12-10-20(11-13-21)19-14-16(2)4-7-17(19)3/h4-9,14H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.049 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.27734	SlogP: 3.12276	Reactive groups: 0

Topological Properties
Globularity: 0.0686721	Sterimol/B1: 3.56754	Sterimol/B2: 3.7302	Sterimol/B3: 4.19515
Sterimol/B4: 5.45096	Sterimol/L: 18.1268

Surface and Volume Properties
Accessible surface: 603.462	Positive charged surface: 374.697	Negative charged surface: 228.765	Volume: 338.125
Hydrophobic surface: 539.754	Hydrophilic surface: 63.708

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.