MMsINC Database Search


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MMsINC code: MMs02525453

Type: Neutral
Formula: C₂₁H₂₈N₂O₇S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1cc(OC)c(OC)cc1)c1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C21H28N2O7S/c1-27-17-8-6-15(12-19(17)29-3)10-11-22-21(24)14-23(31(5,25)26)16-7-9-18(28-2)20(13-16)30-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.499 kcal/mol

Physical Properties
Molecular Weight: 452.528 g/mol	logS: -3.5019	SlogP: 1.84587	Reactive groups: 0

Topological Properties
Globularity: 0.0964522	Sterimol/B1: 3.30521	Sterimol/B2: 5.00781	Sterimol/B3: 6.01165
Sterimol/B4: 7.13761	Sterimol/L: 18.6103

Surface and Volume Properties
Accessible surface: 752.295	Positive charged surface: 557.205	Negative charged surface: 195.09	Volume: 415.75
Hydrophobic surface: 619.022	Hydrophilic surface: 133.273

Pharmacophoric Properties
Hydrogen bond donors: 1	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.