MMsINC Database Search


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

MMsINC code: MMs02350240

Type: Neutral
Formula: C₁₁H₁₄N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)NC(C(O)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C11H14N2O5S/c1-7-3-5-9(6-4-7)19(17,18)13-11(16)12-8(2)10(14)15/h3-6,8H,1-2H3,(H,14,15)(H2,12,13,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.4396 kcal/mol

Physical Properties
Molecular Weight: 286.308 g/mol	logS: -2.44825	SlogP: 0.45602	Reactive groups: 0

Topological Properties
Globularity: 0.116735	Sterimol/B1: 2.36907	Sterimol/B2: 3.5829	Sterimol/B3: 3.85149
Sterimol/B4: 7.31084	Sterimol/L: 13.7661

Surface and Volume Properties
Accessible surface: 495.651	Positive charged surface: 271.875	Negative charged surface: 223.776	Volume: 241.125
Hydrophobic surface: 268.568	Hydrophilic surface: 227.083

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02350241
NCID-ZINC01726528