MMsINC Database Search


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MMsINC code: MMs01632861

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C21H26N2O4S/c1-16-13-17(2)15-19(14-16)22-21(24)8-5-18-3-6-20(7-4-18)28(25,26)23-9-11-27-12-10-23/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7014 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.45114	SlogP: 2.89561	Reactive groups: 0

Topological Properties
Globularity: 0.0277308	Sterimol/B1: 2.46796	Sterimol/B2: 3.85666	Sterimol/B3: 4.07731
Sterimol/B4: 6.83439	Sterimol/L: 21.2231

Surface and Volume Properties
Accessible surface: 694.416	Positive charged surface: 459.796	Negative charged surface: 234.62	Volume: 383.25
Hydrophobic surface: 585.04	Hydrophilic surface: 109.376

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.