MMsINC Database Search


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

MMsINC code: MMs03919009

Type: Neutral
Formula: C₁₄H₂₈N₂O₅S

SMILES:

S(CCCCCCN)C1OC(CO)C(O)C(O)C1NC(=O)C

InChI:

InChI=1/C14H28N2O5S/c1-9(18)16-11-13(20)12(19)10(8-17)21-14(11)22-7-5-3-2-4-6-15/h10-14,17,19-20H,2-8,15H2,1H3,(H,16,18)/t10-,11-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3436 kcal/mol

Physical Properties
Molecular Weight: 336.453 g/mol	logS: -0.82538	SlogP: -0.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0443092	Sterimol/B1: 2.07514	Sterimol/B2: 3.31752	Sterimol/B3: 3.5772
Sterimol/B4: 10.9182	Sterimol/L: 17.3384

Surface and Volume Properties
Accessible surface: 627.193	Positive charged surface: 496.931	Negative charged surface: 130.262	Volume: 318.375
Hydrophobic surface: 383.572	Hydrophilic surface: 243.621

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs03919010
SIAL-ZINC04533984