MMsINC Database Search


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

MMsINC code: MMs00962556

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NCCN(CC)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H25N3O3S/c1-3-22(18-7-5-4-6-8-18)14-12-21-27(25,26)19-9-10-20-17(15-19)11-13-23(20)16(2)24/h4-10,15,21H,3,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2602 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.55915	SlogP: 2.40037	Reactive groups: 0

Topological Properties
Globularity: 0.116517	Sterimol/B1: 3.654	Sterimol/B2: 4.99195	Sterimol/B3: 5.66002
Sterimol/B4: 6.90056	Sterimol/L: 16.8609

Surface and Volume Properties
Accessible surface: 664.371	Positive charged surface: 404.132	Negative charged surface: 260.239	Volume: 369
Hydrophobic surface: 512.384	Hydrophilic surface: 151.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.