MMsINC Database Search


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MMsINC code: MMs01524524

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCC1CCCCC1

InChI:

InChI=1/C18H26N2O4S/c21-18(19-14-15-5-2-1-3-6-15)16-7-4-8-17(13-16)25(22,23)20-9-11-24-12-10-20/h4,7-8,13,15H,1-3,5-6,9-12,14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4542 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -3.91042	SlogP: 2.0176	Reactive groups: 0

Topological Properties
Globularity: 0.0341132	Sterimol/B1: 2.44563	Sterimol/B2: 3.12045	Sterimol/B3: 4.44414
Sterimol/B4: 7.21697	Sterimol/L: 18.8779

Surface and Volume Properties
Accessible surface: 617.137	Positive charged surface: 438.38	Negative charged surface: 178.757	Volume: 344.125
Hydrophobic surface: 513.952	Hydrophilic surface: 103.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.