MMsINC Database Search


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MMsINC code: MMs00344260

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCOC)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-4-25-17-6-5-16(13-14(17)2)26(22,23)20-10-7-15(8-11-20)18(21)19-9-12-24-3/h5-6,13,15H,4,7-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0169 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.46057	SlogP: 1.55702	Reactive groups: 0

Topological Properties
Globularity: 0.136599	Sterimol/B1: 2.35856	Sterimol/B2: 4.05239	Sterimol/B3: 4.88059
Sterimol/B4: 9.93136	Sterimol/L: 16.2706

Surface and Volume Properties
Accessible surface: 667.417	Positive charged surface: 495.037	Negative charged surface: 172.38	Volume: 362.375
Hydrophobic surface: 541.491	Hydrophilic surface: 125.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.