MMsINC Database Search


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MMsINC code: MMs01273760

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCCOC)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H26N2O4S/c1-15-5-10-19(13-16(15)2)22(27(4,24)25)14-17-6-8-18(9-7-17)20(23)21-11-12-26-3/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0181 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.30295	SlogP: 2.91224	Reactive groups: 0

Topological Properties
Globularity: 0.0812334	Sterimol/B1: 1.969	Sterimol/B2: 3.32627	Sterimol/B3: 4.51427
Sterimol/B4: 9.64112	Sterimol/L: 16.2262

Surface and Volume Properties
Accessible surface: 683.507	Positive charged surface: 456.134	Negative charged surface: 227.372	Volume: 374.875
Hydrophobic surface: 582.589	Hydrophilic surface: 100.918

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.