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MMsINC code: MMs01350397

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccc(OCCC(C)C)cc1

InChI:

InChI=1/C20H26N2O4S/c1-15(2)12-14-26-18-7-5-17(6-8-18)20(23)22-13-11-16-3-9-19(10-4-16)27(21,24)25/h3-10,15H,11-14H2,1-2H3,(H,22,23)(H2,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8242 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -5.19679	SlogP: 2.73137	Reactive groups: 0

Topological Properties
Globularity: 0.0208941	Sterimol/B1: 2.47905	Sterimol/B2: 2.75818	Sterimol/B3: 4.50347
Sterimol/B4: 7.35919	Sterimol/L: 23.4709

Surface and Volume Properties
Accessible surface: 701.431	Positive charged surface: 427.175	Negative charged surface: 274.256	Volume: 371.75
Hydrophobic surface: 481.446	Hydrophilic surface: 219.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01350398
ENAMINE-ZINC03285579