MMsINC Database Search


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

MMsINC code: MMs01681217

Type: Neutral
Formula: C₁₂H₁₃NO₅S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(OC)=O)CC(O)=O

InChI:

InChI=1/C12H13NO5S/c1-18-12(17)8-2-4-9(5-3-8)13-10(14)6-19-7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0273 kcal/mol

Physical Properties
Molecular Weight: 283.304 g/mol	logS: -2.95642	SlogP: 1.2295	Reactive groups: 0

Topological Properties
Globularity: 0.013197	Sterimol/B1: 2.21137	Sterimol/B2: 3.11178	Sterimol/B3: 3.36512
Sterimol/B4: 4.43214	Sterimol/L: 19.3464

Surface and Volume Properties
Accessible surface: 518.127	Positive charged surface: 333.832	Negative charged surface: 184.296	Volume: 247.875
Hydrophobic surface: 303.201	Hydrophilic surface: 214.926

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01681218
ENAMINE-ZINC06590096