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MMsINC code: MMs01694225

Type: Tautomer
Formula: C₂₁H₃₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)NCC1(N(C)C)CCCCC1

InChI:

InChI=1/C21H35N3O3S/c1-6-24(7-2)28(26,27)19-15-18(12-11-17(19)3)20(25)22-16-21(23(4)5)13-9-8-10-14-21/h11-12,15H,6-10,13-14,16H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8597 kcal/mol

Physical Properties
Molecular Weight: 409.595 g/mol	logS: -3.62849	SlogP: 3.01982	Reactive groups: 0

Topological Properties
Globularity: 0.115502	Sterimol/B1: 2.31819	Sterimol/B2: 2.97556	Sterimol/B3: 6.14935
Sterimol/B4: 8.17236	Sterimol/L: 15.7526

Surface and Volume Properties
Accessible surface: 672.336	Positive charged surface: 474.956	Negative charged surface: 197.38	Volume: 406.5
Hydrophobic surface: 559.868	Hydrophilic surface: 112.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01694224
ENAMINE-ZINC06654326