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MMsINC code: MMs01978984

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C18H22N2O3S/c1-2-19-12-14-20(15-13-19)24(21,22)18-10-8-17(9-11-18)23-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7518 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.45509	SlogP: 2.8051	Reactive groups: 0

Topological Properties
Globularity: 0.0592519	Sterimol/B1: 2.36676	Sterimol/B2: 3.1672	Sterimol/B3: 4.90092
Sterimol/B4: 7.07338	Sterimol/L: 17.5648

Surface and Volume Properties
Accessible surface: 597.466	Positive charged surface: 385.242	Negative charged surface: 212.225	Volume: 326.75
Hydrophobic surface: 520.813	Hydrophilic surface: 76.653

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

MMs01978985
IFLAB-ZINC00464168