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MMsINC code: MMs01390557

Type: Neutral
Formula: C₂₀H₃₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCC1(N2CCOCC2)CCCCC1

InChI:

InChI=1/C20H31N3O4S/c1-22(2)28(25,26)18-8-6-7-17(15-18)19(24)21-16-20(9-4-3-5-10-20)23-11-13-27-14-12-23/h6-8,15H,3-5,9-14,16H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7535 kcal/mol

Physical Properties
Molecular Weight: 409.551 g/mol	logS: -3.10508	SlogP: 1.7018	Reactive groups: 0

Topological Properties
Globularity: 0.113049	Sterimol/B1: 1.99179	Sterimol/B2: 5.0707	Sterimol/B3: 5.77258
Sterimol/B4: 6.88982	Sterimol/L: 16.6637

Surface and Volume Properties
Accessible surface: 657.746	Positive charged surface: 487.244	Negative charged surface: 170.502	Volume: 386.75
Hydrophobic surface: 555.21	Hydrophilic surface: 102.536

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

MMs01390558
ENAMINE-ZINC03352633