MMsINC Database Search


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

MMsINC code: MMs02381284

Type: Neutral
Formula: C₈H₁₄N₂O₅S

SMILES:

SCC(NC(=O)CCC(N)C(O)=O)C(O)=O

InChI:

InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4031 kcal/mol

Physical Properties
Molecular Weight: 250.275 g/mol	logS: -0.5183	SlogP: -1.3223	Reactive groups: 1

Topological Properties
Globularity: 0.0865192	Sterimol/B1: 3.03391	Sterimol/B2: 3.81164	Sterimol/B3: 4.01578
Sterimol/B4: 4.90178	Sterimol/L: 14.0992

Surface and Volume Properties
Accessible surface: 457.774	Positive charged surface: 298.877	Negative charged surface: 158.897	Volume: 209.125
Hydrophobic surface: 152.489	Hydrophilic surface: 305.285

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02381285
NCID-ZINC03870042