MMsINC Database Search


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MMsINC code: MMs01235892

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C18H26N2O4S/c1-14-4-2-3-5-17(14)19-18(21)15-6-8-16(9-7-15)25(22,23)20-10-12-24-13-11-20/h6-9,14,17H,2-5,10-13H2,1H3,(H,19,21)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.923 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -3.40896	SlogP: 2.016	Reactive groups: 0

Topological Properties
Globularity: 0.086261	Sterimol/B1: 2.45922	Sterimol/B2: 3.56106	Sterimol/B3: 5.53698
Sterimol/B4: 5.93958	Sterimol/L: 16.4017

Surface and Volume Properties
Accessible surface: 603.495	Positive charged surface: 416.943	Negative charged surface: 186.552	Volume: 345.625
Hydrophobic surface: 488.438	Hydrophilic surface: 115.057

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.