MMsINC Database Search


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

MMsINC code: MMs00416690

Type: Neutral
Formula: C₁₈H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC)c1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C18H27N3O4S/c1-2-20-9-11-21(12-10-20)26(23,24)17-7-5-15(6-8-17)18(22)19-14-16-4-3-13-25-16/h5-8,16H,2-4,9-14H2,1H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2359 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -2.51353	SlogP: 0.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0807479	Sterimol/B1: 2.56554	Sterimol/B2: 3.8937	Sterimol/B3: 4.58249
Sterimol/B4: 8.3045	Sterimol/L: 18.6828

Surface and Volume Properties
Accessible surface: 649.488	Positive charged surface: 468.329	Negative charged surface: 181.159	Volume: 355.875
Hydrophobic surface: 517.449	Hydrophilic surface: 132.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00416691
ASINEX-ZINC04967814