MMsINC Database Search


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MMsINC code: MMs01828547

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCCCO)c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O5S/c1-27-18-8-10-19(11-9-18)28(25,26)22(16-20(24)21-13-5-15-23)14-12-17-6-3-2-4-7-17/h2-4,6-11,23H,5,12-16H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7273 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.34999	SlogP: 1.42717	Reactive groups: 0

Topological Properties
Globularity: 0.152069	Sterimol/B1: 2.14846	Sterimol/B2: 2.22184	Sterimol/B3: 7.05117
Sterimol/B4: 11.6424	Sterimol/L: 16.8782

Surface and Volume Properties
Accessible surface: 690.116	Positive charged surface: 460.471	Negative charged surface: 229.644	Volume: 384.5
Hydrophobic surface: 544.771	Hydrophilic surface: 145.345

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: 1

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Ions/Tautomers related molecules: no related molecules available.