MMsINC Database Search


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

MMsINC code: MMs02615941

Type: Neutral
Formula: C₂₃H₃₁N₃O₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CN(C(=O)NCC)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H31N3O3S/c1-3-24-23(27)26(18-20-9-11-22(12-10-20)30(2,28)29)21-13-15-25(16-14-21)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2607 kcal/mol

Physical Properties
Molecular Weight: 429.585 g/mol	logS: -3.95231	SlogP: 3.819	Reactive groups: 0

Topological Properties
Globularity: 0.1458	Sterimol/B1: 2.2513	Sterimol/B2: 3.11805	Sterimol/B3: 6.05948
Sterimol/B4: 11.048	Sterimol/L: 16.9543

Surface and Volume Properties
Accessible surface: 725.442	Positive charged surface: 465.85	Negative charged surface: 259.592	Volume: 419.125
Hydrophobic surface: 602.835	Hydrophilic surface: 122.607

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:

Ions/Tautomers related molecules

MMs02615942
PEAKDALE-ZINC04241280