MMsINC Database Search


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MMsINC code: MMs01350674

Type: Neutral
Formula: C₂₂H₂₀N₂O₇S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C22H20N2O7S/c1-15(25)16-4-8-18(9-5-16)24-21(26)14-31-22(27)17-6-10-20(11-7-17)32(28,29)23-13-19-3-2-12-30-19/h2-12,23H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8332 kcal/mol

Physical Properties
Molecular Weight: 456.475 g/mol	logS: -5.43276	SlogP: 3.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0323949	Sterimol/B1: 3.60452	Sterimol/B2: 4.13008	Sterimol/B3: 4.74708
Sterimol/B4: 7.3256	Sterimol/L: 22.6725

Surface and Volume Properties
Accessible surface: 752.783	Positive charged surface: 390.41	Negative charged surface: 362.373	Volume: 396.125
Hydrophobic surface: 524.46	Hydrophilic surface: 228.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.