MMsINC Database Search


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MMsINC code: MMs02151546

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCOc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-17-7-9-19(10-8-17)25(22,23)21-13-11-20(12-14-21)15-16-24-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0212 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.66381	SlogP: 2.38032	Reactive groups: 0

Topological Properties
Globularity: 0.0804123	Sterimol/B1: 2.59151	Sterimol/B2: 3.27096	Sterimol/B3: 4.49019
Sterimol/B4: 7.75842	Sterimol/L: 17.5552

Surface and Volume Properties
Accessible surface: 633.822	Positive charged surface: 403.183	Negative charged surface: 230.639	Volume: 345
Hydrophobic surface: 574.442	Hydrophilic surface: 59.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02151547
MAYBRIDGE-ZINC01036009