MMsINC Database Search


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MMsINC code: MMs00908460

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCCC)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-3-4-13-20-19(22)17-9-7-16(8-10-17)14-21-25(23,24)18-11-5-15(2)6-12-18/h5-12,21H,3-4,13-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7082 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.65501	SlogP: 3.26982	Reactive groups: 0

Topological Properties
Globularity: 0.0288773	Sterimol/B1: 3.50921	Sterimol/B2: 4.05564	Sterimol/B3: 4.41017
Sterimol/B4: 5.01679	Sterimol/L: 22.5897

Surface and Volume Properties
Accessible surface: 668.007	Positive charged surface: 403.987	Negative charged surface: 264.02	Volume: 347.375
Hydrophobic surface: 514.706	Hydrophilic surface: 153.301

Pharmacophoric Properties
Hydrogen bond donors: 2	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.