MMsINC Database Search


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MMsINC code: MMs01379720

Type: Neutral
Formula: C₂₃H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1occc1)CC(=O)Nc1ccccc1OCC)c1cc(ccc1C)C

InChI:

InChI=1/C23H26N2O5S/c1-4-29-21-10-6-5-9-20(21)24-23(26)16-25(15-19-8-7-13-30-19)31(27,28)22-14-17(2)11-12-18(22)3/h5-14H,4,15-16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.127 kcal/mol

Physical Properties
Molecular Weight: 442.536 g/mol	logS: -5.82632	SlogP: 4.39114	Reactive groups: 0

Topological Properties
Globularity: 0.137846	Sterimol/B1: 2.54061	Sterimol/B2: 4.48795	Sterimol/B3: 6.9163
Sterimol/B4: 9.31749	Sterimol/L: 16.0381

Surface and Volume Properties
Accessible surface: 709.542	Positive charged surface: 421.14	Negative charged surface: 288.401	Volume: 415.5
Hydrophobic surface: 601.994	Hydrophilic surface: 107.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.