MMsINC Database Search


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MMsINC code: MMs00912532

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H26N2O5S/c1-15(2)22-28(24,25)19-10-8-18(9-11-19)27-14-20(23)21-13-12-16-4-6-17(26-3)7-5-16/h4-11,15,22H,12-14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6319 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.97998	SlogP: 2.11957	Reactive groups: 0

Topological Properties
Globularity: 0.031996	Sterimol/B1: 2.53756	Sterimol/B2: 3.05043	Sterimol/B3: 5.03018
Sterimol/B4: 6.00922	Sterimol/L: 23.5035

Surface and Volume Properties
Accessible surface: 713.689	Positive charged surface: 461.884	Negative charged surface: 251.805	Volume: 381.125
Hydrophobic surface: 527.059	Hydrophilic surface: 186.63

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.