MMsINC Database Search


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MMsINC code: MMs00242267

Type: Neutral
Formula: C₂₀H₂₄N₂O₇S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C20H24N2O7S2/c1-15-13-16(3-5-18(15)27-2)30(23,24)21-7-9-22(10-8-21)31(25,26)17-4-6-19-20(14-17)29-12-11-28-19/h3-6,13-14H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2688 kcal/mol

Physical Properties
Molecular Weight: 468.551 g/mol	logS: -3.61563	SlogP: 1.47002	Reactive groups: 0

Topological Properties
Globularity: 0.0380343	Sterimol/B1: 2.31055	Sterimol/B2: 4.21754	Sterimol/B3: 4.4657
Sterimol/B4: 6.25538	Sterimol/L: 21.5812

Surface and Volume Properties
Accessible surface: 698.8	Positive charged surface: 470.856	Negative charged surface: 227.944	Volume: 398.125
Hydrophobic surface: 568.798	Hydrophilic surface: 130.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.