MMsINC Database Search


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MMsINC code: MMs00182150

Type: Neutral
Formula: C₂₀H₂₄N₂O₇S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(OC)cc1OC)C

InChI:

InChI=1/C20H24N2O7S/c1-5-29-20(24)14-6-8-15(9-7-14)21-19(23)13-22(30(4,25)26)17-11-10-16(27-2)12-18(17)28-3/h6-12H,5,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.71 kcal/mol

Physical Properties
Molecular Weight: 436.485 g/mol	logS: -4.10457	SlogP: 2.2852	Reactive groups: 0

Topological Properties
Globularity: 0.0991596	Sterimol/B1: 4.01896	Sterimol/B2: 4.06649	Sterimol/B3: 5.02475
Sterimol/B4: 7.67744	Sterimol/L: 20.0086

Surface and Volume Properties
Accessible surface: 697.23	Positive charged surface: 469.819	Negative charged surface: 227.41	Volume: 394.25
Hydrophobic surface: 532.786	Hydrophilic surface: 164.444

Pharmacophoric Properties
Hydrogen bond donors: 1	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.