MMsINC Database Search


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MMsINC code: MMs01162199

Type: Neutral
Formula: C₁₈H₂₃NO₆S₂

SMILES:

S(=O)(=O)(N(Cc1ccc(OS(=O)(=O)C)cc1)C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H23NO6S2/c1-14(2)19(27(22,23)18-11-9-16(24-3)10-12-18)13-15-5-7-17(8-6-15)25-26(4,20)21/h5-12,14H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2137 kcal/mol

Physical Properties
Molecular Weight: 413.515 g/mol	logS: -4.04461	SlogP: 2.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0580724	Sterimol/B1: 2.65858	Sterimol/B2: 3.47785	Sterimol/B3: 4.34455
Sterimol/B4: 6.82597	Sterimol/L: 19.6243

Surface and Volume Properties
Accessible surface: 620.796	Positive charged surface: 353.316	Negative charged surface: 267.479	Volume: 360.75
Hydrophobic surface: 446.658	Hydrophilic surface: 174.138

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.