MMsINC Database Search


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MMsINC code: MMs02765589

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H28N2O5S/c1-15(2)12-23-29(25,26)19-9-10-20(16(3)11-19)28-14-21(24)22-13-17-5-7-18(27-4)8-6-17/h5-11,15,23H,12-14H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6745 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.15531	SlogP: 2.89952	Reactive groups: 0

Topological Properties
Globularity: 0.0502751	Sterimol/B1: 2.31337	Sterimol/B2: 3.1994	Sterimol/B3: 5.6995
Sterimol/B4: 9.51185	Sterimol/L: 21.0779

Surface and Volume Properties
Accessible surface: 748.938	Positive charged surface: 489.482	Negative charged surface: 259.455	Volume: 399
Hydrophobic surface: 565.439	Hydrophilic surface: 183.499

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.