MMsINC Database Search


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MMsINC code: MMs00181653

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(cc1)CC

InChI:

InChI=1/C19H24N2O3S/c1-3-16-8-10-17(11-9-16)25(22,23)21-14-12-20(13-15-21)18-6-4-5-7-19(18)24-2/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.299 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.20855	SlogP: 2.76847	Reactive groups: 0

Topological Properties
Globularity: 0.0597634	Sterimol/B1: 3.62217	Sterimol/B2: 3.67258	Sterimol/B3: 5.08525
Sterimol/B4: 5.12138	Sterimol/L: 19.2666

Surface and Volume Properties
Accessible surface: 626.001	Positive charged surface: 420.769	Negative charged surface: 205.233	Volume: 345
Hydrophobic surface: 533.595	Hydrophilic surface: 92.406

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.