MMsINC Database Search


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MMsINC code: MMs02966974

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1cc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C20H26N2O4S/c1-16-12-17(2)14-18(13-16)22(15-20(23)21-10-7-11-26-3)27(24,25)19-8-5-4-6-9-19/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1638 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.58712	SlogP: 2.65144	Reactive groups: 0

Topological Properties
Globularity: 0.106236	Sterimol/B1: 2.11978	Sterimol/B2: 3.91261	Sterimol/B3: 6.99285
Sterimol/B4: 9.67962	Sterimol/L: 18.5399

Surface and Volume Properties
Accessible surface: 694.769	Positive charged surface: 469.243	Negative charged surface: 225.527	Volume: 376.875
Hydrophobic surface: 600.434	Hydrophilic surface: 94.335

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.