MMsINC Database Search


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

MMsINC code: MMs01900887

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S=C(NC(=O)c1ccc(OC)cc1)NCC(O)COCCCCCC

InChI:

InChI=1/C18H28N2O4S/c1-3-4-5-6-11-24-13-15(21)12-19-18(25)20-17(22)14-7-9-16(23-2)10-8-14/h7-10,15,21H,3-6,11-13H2,1-2H3,(H2,19,20,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0002 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -5.05962	SlogP: 2.2573	Reactive groups: 0

Topological Properties
Globularity: 0.00871929	Sterimol/B1: 2.39179	Sterimol/B2: 3.12667	Sterimol/B3: 3.56078
Sterimol/B4: 6.88153	Sterimol/L: 25.449

Surface and Volume Properties
Accessible surface: 720.961	Positive charged surface: 514.936	Negative charged surface: 206.025	Volume: 362.125
Hydrophobic surface: 523.59	Hydrophilic surface: 197.371

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