MMsINC Database Search


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MMsINC code: MMs01437751

Type: Neutral
Formula: C₂₅H₂₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)N(Cc1ccccc1)C)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C25H26N2O6S/c1-3-32-20-13-15-21(16-14-20)34(30,31)26-23-12-8-7-11-22(23)25(29)33-18-24(28)27(2)17-19-9-5-4-6-10-19/h4-16,26H,3,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.435 kcal/mol

Physical Properties
Molecular Weight: 482.557 g/mol	logS: -5.64052	SlogP: 3.9679	Reactive groups: 0

Topological Properties
Globularity: 0.100007	Sterimol/B1: 2.19116	Sterimol/B2: 3.16145	Sterimol/B3: 7.32716
Sterimol/B4: 9.13473	Sterimol/L: 20.4031

Surface and Volume Properties
Accessible surface: 788.555	Positive charged surface: 478.652	Negative charged surface: 309.903	Volume: 444.25
Hydrophobic surface: 626.828	Hydrophilic surface: 161.727

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.