MMsINC Database Search


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MMsINC code: MMs00283098

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(OCCC)cc1

InChI:

InChI=1/C19H24N2O3S/c1-2-16-24-18-8-10-19(11-9-18)25(22,23)21-14-12-20(13-15-21)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.716 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.74839	SlogP: 2.9863	Reactive groups: 0

Topological Properties
Globularity: 0.0520309	Sterimol/B1: 2.28771	Sterimol/B2: 2.93224	Sterimol/B3: 5.66612
Sterimol/B4: 5.95042	Sterimol/L: 20.8485

Surface and Volume Properties
Accessible surface: 625.772	Positive charged surface: 401.8	Negative charged surface: 223.972	Volume: 346
Hydrophobic surface: 531.013	Hydrophilic surface: 94.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.