MMsINC Database Search


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MMsINC code: MMs02944323

Type: Neutral
Formula: C₂₄H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C24H26N2O5S/c1-26(17-19-8-4-3-5-9-19)32(28,29)22-14-12-21(13-15-22)31-18-24(27)25-16-20-10-6-7-11-23(20)30-2/h3-15H,16-18H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5299 kcal/mol

Physical Properties
Molecular Weight: 454.547 g/mol	logS: -5.10757	SlogP: 3.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0310053	Sterimol/B1: 2.99797	Sterimol/B2: 3.27767	Sterimol/B3: 4.63784
Sterimol/B4: 5.98654	Sterimol/L: 23.8064

Surface and Volume Properties
Accessible surface: 768.07	Positive charged surface: 486.218	Negative charged surface: 281.851	Volume: 427.5
Hydrophobic surface: 652.786	Hydrophilic surface: 115.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.