MMsINC Database Search


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MMsINC code: MMs02136813

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCOc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2O3S/c21-24(22,18-9-5-2-6-10-18)20-13-11-19(12-14-20)15-16-23-17-7-3-1-4-8-17/h1-10H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6952 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.18989	SlogP: 2.0719	Reactive groups: 0

Topological Properties
Globularity: 0.0894853	Sterimol/B1: 3.93348	Sterimol/B2: 4.09006	Sterimol/B3: 4.72342
Sterimol/B4: 4.85907	Sterimol/L: 17.4814

Surface and Volume Properties
Accessible surface: 597.93	Positive charged surface: 374.778	Negative charged surface: 223.152	Volume: 328.375
Hydrophobic surface: 535.311	Hydrophilic surface: 62.619

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

MMs02136814
MAYBRIDGE-ZINC00128698