MMsINC Database Search


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MMsINC code: MMs00570885

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NCCOc1ccccc1)c1cc(C(=O)N)c(OCCC(C)C)cc1

InChI:

InChI=1/C20H26N2O5S/c1-15(2)10-12-27-19-9-8-17(14-18(19)20(21)23)28(24,25)22-11-13-26-16-6-4-3-5-7-16/h3-9,14-15,22H,10-13H2,1-2H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0251 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -4.9295	SlogP: 2.5677	Reactive groups: 0

Topological Properties
Globularity: 0.065964	Sterimol/B1: 3.63085	Sterimol/B2: 4.28532	Sterimol/B3: 5.89456
Sterimol/B4: 7.56757	Sterimol/L: 19.8615

Surface and Volume Properties
Accessible surface: 706.333	Positive charged surface: 441.288	Negative charged surface: 265.045	Volume: 380.625
Hydrophobic surface: 484.133	Hydrophilic surface: 222.2

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.