MMsINC Database Search


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MMsINC code: MMs00864470

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-3-24-19-7-5-4-6-18(19)20-12-14-21(15-13-20)25(22,23)17-10-8-16(2)9-11-17/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)=135.827 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.02054	SlogP: 2.90462	Reactive groups: 0

Topological Properties
Globularity: 0.071968	Sterimol/B1: 2.30679	Sterimol/B2: 3.61153	Sterimol/B3: 3.67078
Sterimol/B4: 8.72508	Sterimol/L: 17.8576

Surface and Volume Properties
Accessible surface: 629.668	Positive charged surface: 407.41	Negative charged surface: 222.258	Volume: 347
Hydrophobic surface: 540.923	Hydrophilic surface: 88.745

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.