MMsINC Database Search


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

MMsINC code: MMs00985661

Type: Neutral
Formula: C₁₈H₂₅N₃O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCN(C)C

InChI:

InChI=1/C18H25N3O4S/c1-13-7-5-6-8-15(13)18-20-16(14(2)25-18)11-26(23,24)12-17(22)19-9-10-21(3)4/h5-8H,9-12H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8841 kcal/mol

Physical Properties
Molecular Weight: 379.481 g/mol	logS: -3.98049	SlogP: 1.81744	Reactive groups: 0

Topological Properties
Globularity: 0.0476141	Sterimol/B1: 2.31802	Sterimol/B2: 4.13502	Sterimol/B3: 5.74394
Sterimol/B4: 6.09162	Sterimol/L: 21.3309

Surface and Volume Properties
Accessible surface: 686.503	Positive charged surface: 478.347	Negative charged surface: 208.157	Volume: 359.375
Hydrophobic surface: 570.087	Hydrophilic surface: 116.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00985662
CHEMDIV-ZINC05058467