MMsINC Database Search


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MMsINC code: MMs00229376

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NC2CCCCC2)c(cc1)C

InChI:

InChI=1/C19H28N2O3S/c1-15-10-11-17(25(23,24)21-12-6-3-7-13-21)14-18(15)19(22)20-16-8-4-2-5-9-16/h10-11,14,16H,2-9,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.889 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -4.14378	SlogP: 3.23212	Reactive groups: 0

Topological Properties
Globularity: 0.0589825	Sterimol/B1: 2.25622	Sterimol/B2: 2.39723	Sterimol/B3: 5.07678
Sterimol/B4: 9.28964	Sterimol/L: 16.7041

Surface and Volume Properties
Accessible surface: 625.839	Positive charged surface: 440.693	Negative charged surface: 185.147	Volume: 353.375
Hydrophobic surface: 550.45	Hydrophilic surface: 75.389

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.