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MMsINC code: MMs01642107

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1cc(ccc1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C20H25N3O4S/c1-22-10-12-23(13-11-22)28(25,26)18-8-5-7-16(14-18)20(24)21-15-17-6-3-4-9-19(17)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1626 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.30958	SlogP: 1.8277	Reactive groups: 0

Topological Properties
Globularity: 0.0539822	Sterimol/B1: 3.02419	Sterimol/B2: 3.63621	Sterimol/B3: 4.33807
Sterimol/B4: 6.25579	Sterimol/L: 19.7203

Surface and Volume Properties
Accessible surface: 681.72	Positive charged surface: 473.21	Negative charged surface: 208.51	Volume: 376.125
Hydrophobic surface: 577.025	Hydrophilic surface: 104.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01642108
ENAMINE-ZINC05834649