MMsINC Database Search


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MMsINC code: MMs03687296

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(CC(=O)Nc1ccc(N2CCCCC2)cc1)CC(OCC)=O

InChI:

InChI=1/C17H24N2O3S/c1-2-22-17(21)13-23-12-16(20)18-14-6-8-15(9-7-14)19-10-4-3-5-11-19/h6-9H,2-5,10-13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.343 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.99579	SlogP: 2.9117	Reactive groups: 1

Topological Properties
Globularity: 0.0171033	Sterimol/B1: 3.27323	Sterimol/B2: 3.34029	Sterimol/B3: 3.43161
Sterimol/B4: 4.75434	Sterimol/L: 22.7631

Surface and Volume Properties
Accessible surface: 636.683	Positive charged surface: 456.73	Negative charged surface: 179.953	Volume: 327.75
Hydrophobic surface: 486.5	Hydrophilic surface: 150.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.