MMsINC Database Search


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MMsINC code: MMs00513828

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C18H22N2O4S/c1-2-24-16-7-8-17(15-6-4-3-5-14(15)16)25(22,23)20-11-9-13(10-12-20)18(19)21/h3-8,13H,2,9-12H2,1H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5397 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.14133	SlogP: 2.1245	Reactive groups: 0

Topological Properties
Globularity: 0.077538	Sterimol/B1: 2.51898	Sterimol/B2: 3.63072	Sterimol/B3: 3.88883
Sterimol/B4: 9.84136	Sterimol/L: 14.1624

Surface and Volume Properties
Accessible surface: 575.488	Positive charged surface: 365.022	Negative charged surface: 200.541	Volume: 328.125
Hydrophobic surface: 404.109	Hydrophilic surface: 171.379

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.