MMsINC Database Search


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

MMsINC code: MMs02391298

Type: Neutral
Formula: C₁₄H₂₄N₂O₆S₂

SMILES:

S(SCC(NC(=O)C)C(OCC)=O)CC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C14H24N2O6S2/c1-5-21-13(19)11(15-9(3)17)7-23-24-8-12(16-10(4)18)14(20)22-6-2/h11-12H,5-8H2,1-4H3,(H,15,17)(H,16,18)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7332 kcal/mol

Physical Properties
Molecular Weight: 380.486 g/mol	logS: -3.51684	SlogP: 0.5034	Reactive groups: 1

Topological Properties
Globularity: 0.0923792	Sterimol/B1: 2.41929	Sterimol/B2: 4.85702	Sterimol/B3: 5.34536
Sterimol/B4: 6.9713	Sterimol/L: 18.0712

Surface and Volume Properties
Accessible surface: 622.3	Positive charged surface: 426.245	Negative charged surface: 196.056	Volume: 336.25
Hydrophobic surface: 420.241	Hydrophilic surface: 202.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.