MMsINC Database Search


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MMsINC code: MMs03963327

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NCCC

InChI:

InChI=1/C18H28N2O3S/c1-2-14-19-18(21)13-10-15-8-11-17(12-9-15)24(22,23)20-16-6-4-3-5-7-16/h8-9,11-12,16,20H,2-7,10,13-14H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.83516 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.3125	SlogP: 2.75637	Reactive groups: 0

Topological Properties
Globularity: 0.0409544	Sterimol/B1: 3.55958	Sterimol/B2: 3.73748	Sterimol/B3: 3.7419
Sterimol/B4: 6.27562	Sterimol/L: 20.6024

Surface and Volume Properties
Accessible surface: 644.49	Positive charged surface: 440.915	Negative charged surface: 203.575	Volume: 346.25
Hydrophobic surface: 498.492	Hydrophilic surface: 145.998

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.