MMsINC Database Search


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

MMsINC code: MMs02333426

Type: Ionized
Formula: C₁₄H₁₈NO₆S-

SMILES:

S(=O)([O-])(=[NH])c1cc(cc(c1)C(OC(C)C)=O)C(OC(C)C)=O

InChI:

InChI=1/C14H18NO6S/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)22(15,18)19/h5-9H,1-4H3,(H-,15,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9751 kcal/mol

Physical Properties
Molecular Weight: 328.365 g/mol	logS: -3.70818	SlogP: 1.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0981593	Sterimol/B1: 2.37307	Sterimol/B2: 3.29852	Sterimol/B3: 4.43398
Sterimol/B4: 9.96858	Sterimol/L: 12.9463

Surface and Volume Properties
Accessible surface: 573.379	Positive charged surface: 313.849	Negative charged surface: 259.53	Volume: 292.875
Hydrophobic surface: 328.253	Hydrophilic surface: 245.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

Parent related molecule:

MMs02333425
NCID-ZINC01704690