MMsINC Database Search


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MMsINC code: MMs00945181

Type: Neutral
Formula: C₁₉H₂₈N₂O₆S

SMILES:

S(=O)(=O)(NC(CC)C(=O)N1CCC(CC1)C(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H28N2O6S/c1-4-17(20-28(24,25)16-8-6-15(26-3)7-9-16)18(22)21-12-10-14(11-13-21)19(23)27-5-2/h6-9,14,17,20H,4-5,10-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2094 kcal/mol

Physical Properties
Molecular Weight: 412.507 g/mol	logS: -2.91304	SlogP: 1.5538	Reactive groups: 0

Topological Properties
Globularity: 0.104622	Sterimol/B1: 2.12167	Sterimol/B2: 3.29825	Sterimol/B3: 5.32787
Sterimol/B4: 10.2554	Sterimol/L: 17.6569

Surface and Volume Properties
Accessible surface: 679.594	Positive charged surface: 463.767	Negative charged surface: 215.827	Volume: 376.25
Hydrophobic surface: 503.286	Hydrophilic surface: 176.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.