MMsINC Database Search


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MMsINC code: MMs02945995

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccc(OC)cc1)C)c1cc(ccc1OC)C

InChI:

InChI=1/C20H26N2O5S/c1-15-5-10-18(27-4)19(13-15)28(24,25)22(2)14-20(23)21-12-11-16-6-8-17(26-3)9-7-16/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.874 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.87506	SlogP: 1.99159	Reactive groups: 0

Topological Properties
Globularity: 0.137629	Sterimol/B1: 2.49695	Sterimol/B2: 2.69281	Sterimol/B3: 6.7023
Sterimol/B4: 8.85746	Sterimol/L: 17.3152

Surface and Volume Properties
Accessible surface: 687.284	Positive charged surface: 485.309	Negative charged surface: 201.975	Volume: 383.75
Hydrophobic surface: 586.703	Hydrophilic surface: 100.581

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.