MMsINC Database Search


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

MMsINC code: MMs03495274

Type: Neutral
Formula: C₈H₁₃NO₅S

SMILES:

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

InChI:

InChI=1/C8H13NO5S/c1-4(7(11)12)15-3-6(8(13)14)9-5(2)10/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)/t4-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3536 kcal/mol

Physical Properties
Molecular Weight: 235.26 g/mol	logS: -1.08124	SlogP: -0.218	Reactive groups: 0

Topological Properties
Globularity: 0.0625771	Sterimol/B1: 2.84513	Sterimol/B2: 3.18272	Sterimol/B3: 4.25374
Sterimol/B4: 5.53706	Sterimol/L: 12.6889

Surface and Volume Properties
Accessible surface: 439.526	Positive charged surface: 255.952	Negative charged surface: 183.573	Volume: 201.875
Hydrophobic surface: 178.612	Hydrophilic surface: 260.914

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03495275
PUBCHEM-ZINC06020178