MMsINC Database Search


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MMsINC code: MMs00576006

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1cc(C)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.77 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.75747	SlogP: 2.91322	Reactive groups: 0

Topological Properties
Globularity: 0.165704	Sterimol/B1: 2.30957	Sterimol/B2: 2.85239	Sterimol/B3: 5.77395
Sterimol/B4: 9.50822	Sterimol/L: 15.8191

Surface and Volume Properties
Accessible surface: 655.803	Positive charged surface: 454.642	Negative charged surface: 201.161	Volume: 369.875
Hydrophobic surface: 553.378	Hydrophilic surface: 102.425

Pharmacophoric Properties
Hydrogen bond donors: 0	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.