MMsINC Database Search


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MMsINC code: MMs00252589

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O6S2/c1-15-2-4-16(5-3-15)28(22,23)20-8-10-21(11-9-20)29(24,25)17-6-7-18-19(14-17)27-13-12-26-18/h2-7,14H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0731 kcal/mol

Physical Properties
Molecular Weight: 438.525 g/mol	logS: -3.8787	SlogP: 1.46142	Reactive groups: 0

Topological Properties
Globularity: 0.0408282	Sterimol/B1: 3.63139	Sterimol/B2: 3.90168	Sterimol/B3: 4.47332
Sterimol/B4: 5.20275	Sterimol/L: 20.9512

Surface and Volume Properties
Accessible surface: 665.607	Positive charged surface: 410.876	Negative charged surface: 254.73	Volume: 374
Hydrophobic surface: 536.446	Hydrophilic surface: 129.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.