MMsINC Database Search


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

MMsINC code: MMs01308822

Type: Neutral
Formula: C₁₈H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)N1CCN(CC1)CC

InChI:

InChI=1/C18H27N3O4S/c1-3-19-6-8-20(9-7-19)18(22)16-5-4-15(2)17(14-16)26(23,24)21-10-12-25-13-11-21/h4-5,14H,3,6-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.842 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -2.16447	SlogP: 0.79362	Reactive groups: 0

Topological Properties
Globularity: 0.103549	Sterimol/B1: 2.23336	Sterimol/B2: 2.578	Sterimol/B3: 5.58541
Sterimol/B4: 7.89436	Sterimol/L: 16.7354

Surface and Volume Properties
Accessible surface: 613.345	Positive charged surface: 449.93	Negative charged surface: 163.415	Volume: 354.25
Hydrophobic surface: 496.638	Hydrophilic surface: 116.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01308823
ENAMINE-ZINC03214303