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MMsINC code: MMs01390796

Type: Tautomer
Formula: C₂₁H₃₂N₂O₃S

SMILES:

S(=O)(=O)(CCC(=O)NCC1(N2CCCCC2)CCCCC1)c1ccccc1

InChI:

InChI=1/C21H32N2O3S/c24-20(12-17-27(25,26)19-10-4-1-5-11-19)22-18-21(13-6-2-7-14-21)23-15-8-3-9-16-23/h1,4-5,10-11H,2-3,6-9,12-18H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9744 kcal/mol

Physical Properties
Molecular Weight: 392.564 g/mol	logS: -3.70324	SlogP: 3.1554	Reactive groups: 0

Topological Properties
Globularity: 0.0668565	Sterimol/B1: 2.76714	Sterimol/B2: 5.05786	Sterimol/B3: 5.75426
Sterimol/B4: 6.09344	Sterimol/L: 17.894

Surface and Volume Properties
Accessible surface: 671.761	Positive charged surface: 447.452	Negative charged surface: 224.309	Volume: 384.5
Hydrophobic surface: 579.58	Hydrophilic surface: 92.181

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:

MMs01390795
ENAMINE-ZINC03353002