MMsINC Database Search


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MMsINC code: MMs01308954

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccc(cc2)C(C)C)c(cc1)C

InChI:

InChI=1/C21H26N2O4S/c1-15(2)17-5-7-18(8-6-17)22-21(24)20-14-19(9-4-16(20)3)28(25,26)23-10-12-27-13-11-23/h4-9,14-15H,10-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.527 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -5.53819	SlogP: 3.39162	Reactive groups: 0

Topological Properties
Globularity: 0.0394307	Sterimol/B1: 2.17822	Sterimol/B2: 2.7267	Sterimol/B3: 4.85226
Sterimol/B4: 9.84532	Sterimol/L: 18.7788

Surface and Volume Properties
Accessible surface: 670.436	Positive charged surface: 443.743	Negative charged surface: 226.693	Volume: 379.875
Hydrophobic surface: 539.201	Hydrophilic surface: 131.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.