MMsINC Database Search


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MMsINC code: MMs01305457

Type: Neutral
Formula: C₂₁H₂₄N₂O₇S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCOC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H24N2O7S/c1-28-18-6-2-5-17(14-18)21(25)30-11-8-22-20(24)16-4-3-7-19(15-16)31(26,27)23-9-12-29-13-10-23/h2-7,14-15H,8-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7833 kcal/mol

Physical Properties
Molecular Weight: 448.496 g/mol	logS: -3.9625	SlogP: 1.3029	Reactive groups: 0

Topological Properties
Globularity: 0.0292357	Sterimol/B1: 2.52124	Sterimol/B2: 3.08484	Sterimol/B3: 4.45489
Sterimol/B4: 7.26358	Sterimol/L: 22.4139

Surface and Volume Properties
Accessible surface: 738.924	Positive charged surface: 493.249	Negative charged surface: 245.676	Volume: 399.25
Hydrophobic surface: 585.993	Hydrophilic surface: 152.931

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.