MMsINC Database Search


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MMsINC code: MMs02951286

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C20H26N2O5S/c1-15-13-18(9-10-19(15)27-4)28(24,25)22(2)14-20(23)21-12-11-16-5-7-17(26-3)8-6-16/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)=84.8587 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.56161	SlogP: 1.99159	Reactive groups: 0

Topological Properties
Globularity: 0.0972855	Sterimol/B1: 2.35053	Sterimol/B2: 4.60853	Sterimol/B3: 5.80872
Sterimol/B4: 8.13127	Sterimol/L: 17.1293

Surface and Volume Properties
Accessible surface: 690.634	Positive charged surface: 493.6	Negative charged surface: 197.034	Volume: 384.75
Hydrophobic surface: 583.812	Hydrophilic surface: 106.822

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.