MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01294929

Type: Tautomer
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O3S/c1-3-25(4-2)29(27,28)21-12-8-11-20(17-21)22(26)24-15-13-23(14-16-24)18-19-9-6-5-7-10-19/h5-12,17H,3-4,13-16,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0742 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -3.80763	SlogP: 2.9415	Reactive groups: 0

Topological Properties
Globularity: 0.131334	Sterimol/B1: 2.52022	Sterimol/B2: 4.63099	Sterimol/B3: 6.56394
Sterimol/B4: 7.36255	Sterimol/L: 17.8533

Surface and Volume Properties
Accessible surface: 674.432	Positive charged surface: 437.535	Negative charged surface: 236.897	Volume: 404
Hydrophobic surface: 547.711	Hydrophilic surface: 126.721

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01294928
ENAMINE-ZINC03173197