MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03612530

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(OCC(=O)NC(CCC)C)cc1

InChI:

InChI=1/C20H26N2O4S/c1-4-6-16(3)21-20(23)14-26-18-9-11-19(12-10-18)27(24,25)22-17-8-5-7-15(2)13-17/h5,7-13,16,22H,4,6,14H2,1-3H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3901 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -5.115	SlogP: 3.47942	Reactive groups: 0

Topological Properties
Globularity: 0.0626766	Sterimol/B1: 2.6507	Sterimol/B2: 4.04681	Sterimol/B3: 4.23032
Sterimol/B4: 8.46355	Sterimol/L: 16.4138

Surface and Volume Properties
Accessible surface: 693.672	Positive charged surface: 427.578	Negative charged surface: 266.094	Volume: 375
Hydrophobic surface: 519.321	Hydrophilic surface: 174.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.