MMsINC Database Search


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MMsINC code: MMs00352047

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCC1OCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H26N2O4S/c1-14-6-8-17(9-7-14)25(22,23)20-10-2-4-15(13-20)18(21)19-12-16-5-3-11-24-16/h6-9,15-16H,2-5,10-13H2,1H3,(H,19,21)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2325 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -2.94881	SlogP: 1.69092	Reactive groups: 0

Topological Properties
Globularity: 0.1014	Sterimol/B1: 2.17551	Sterimol/B2: 3.63386	Sterimol/B3: 4.89471
Sterimol/B4: 9.07699	Sterimol/L: 16.5978

Surface and Volume Properties
Accessible surface: 627.439	Positive charged surface: 429.874	Negative charged surface: 197.566	Volume: 343.875
Hydrophobic surface: 523.504	Hydrophilic surface: 103.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.