MMsINC Database Search


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MMsINC code: MMs00863408

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCCC1N(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H24N2O2S/c1-21(16-10-4-2-5-11-16)19-15-9-8-14-18(19)20-24(22,23)17-12-6-3-7-13-17/h2-7,10-13,18-20H,8-9,14-15H2,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6239 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -3.90053	SlogP: 3.4125	Reactive groups: 0

Topological Properties
Globularity: 0.308968	Sterimol/B1: 2.14249	Sterimol/B2: 5.76936	Sterimol/B3: 6.61754
Sterimol/B4: 6.89762	Sterimol/L: 12.3156

Surface and Volume Properties
Accessible surface: 541.247	Positive charged surface: 332.594	Negative charged surface: 208.652	Volume: 334.125
Hydrophobic surface: 474.355	Hydrophilic surface: 66.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.