MMsINC Database Search


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MMsINC code: MMs01237839

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C19H28N2O3S/c22-19(20-17-10-4-1-2-5-11-17)16-9-8-12-18(15-16)25(23,24)21-13-6-3-7-14-21/h8-9,12,15,17H,1-7,10-11,13-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4313 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -4.18508	SlogP: 3.3138	Reactive groups: 0

Topological Properties
Globularity: 0.0589061	Sterimol/B1: 2.49312	Sterimol/B2: 3.89479	Sterimol/B3: 4.3594
Sterimol/B4: 7.96193	Sterimol/L: 17.9739

Surface and Volume Properties
Accessible surface: 620.396	Positive charged surface: 422.326	Negative charged surface: 198.07	Volume: 351.875
Hydrophobic surface: 534.661	Hydrophilic surface: 85.735

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.