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MMsINC code: MMs01311491

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)N1CCN(CC1)CCO

InChI:

InChI=1/C20H25N3O4S/c1-21(18-7-3-2-4-8-18)28(26,27)19-9-5-6-17(16-19)20(25)23-12-10-22(11-13-23)14-15-24/h2-9,16,24H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.469 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.00663	SlogP: 1.2618	Reactive groups: 0

Topological Properties
Globularity: 0.153167	Sterimol/B1: 2.03173	Sterimol/B2: 4.7675	Sterimol/B3: 5.53964
Sterimol/B4: 7.62507	Sterimol/L: 15.812

Surface and Volume Properties
Accessible surface: 652.744	Positive charged surface: 439.453	Negative charged surface: 213.292	Volume: 370.75
Hydrophobic surface: 512.781	Hydrophilic surface: 139.963

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

MMs01311492
ENAMINE-ZINC03218016