MMsINC Database Search


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

MMsINC code: MMs03480394

Type: Neutral
Formula: C₉H₁₃NO₅S

SMILES:

S(OC(CNC)c1cc(O)ccc1)(O)(=O)=O

InChI:

InChI=1/C9H13NO5S/c1-10-6-9(15-16(12,13)14)7-3-2-4-8(11)5-7/h2-5,9-11H,6H2,1H3,(H,12,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4442 kcal/mol

Physical Properties
Molecular Weight: 247.271 g/mol	logS: -1.03854	SlogP: 0.0019	Reactive groups: 0

Topological Properties
Globularity: 0.198393	Sterimol/B1: 2.34427	Sterimol/B2: 3.39443	Sterimol/B3: 4.16573
Sterimol/B4: 7.1022	Sterimol/L: 12.2545

Surface and Volume Properties
Accessible surface: 437.791	Positive charged surface: 276.157	Negative charged surface: 161.634	Volume: 206.375
Hydrophobic surface: 250.097	Hydrophilic surface: 187.694

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03480395
PUBCHEM-ZINC05996393