MMsINC Database Search


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MMsINC code: MMs02870216

Type: Neutral
Formula: C₁₉H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC(C)C)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C19H30N2O3S/c1-15(2)13-20-19(22)14-21(17-7-5-4-6-8-17)25(23,24)18-11-9-16(3)10-12-18/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0796 kcal/mol

Physical Properties
Molecular Weight: 366.526 g/mol	logS: -4.14682	SlogP: 3.09062	Reactive groups: 0

Topological Properties
Globularity: 0.0782563	Sterimol/B1: 2.66773	Sterimol/B2: 2.82267	Sterimol/B3: 5.38741
Sterimol/B4: 9.50329	Sterimol/L: 17.3488

Surface and Volume Properties
Accessible surface: 642.006	Positive charged surface: 426.008	Negative charged surface: 215.998	Volume: 364.375
Hydrophobic surface: 524.215	Hydrophilic surface: 117.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.