MMsINC Database Search


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

MMsINC code: MMs00344505

Type: Neutral
Formula: C₁₄H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1c(noc1C)C

InChI:

InChI=1/C14H16N2O5S/c1-9-13(10(2)21-15-9)22(19,20)16-12(14(17)18)8-11-6-4-3-5-7-11/h3-7,12,16H,8H2,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5673 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -2.3212	SlogP: 1.26561	Reactive groups: 0

Topological Properties
Globularity: 0.210739	Sterimol/B1: 2.16204	Sterimol/B2: 3.77862	Sterimol/B3: 4.19708
Sterimol/B4: 6.44536	Sterimol/L: 13.4572

Surface and Volume Properties
Accessible surface: 506.513	Positive charged surface: 260.734	Negative charged surface: 245.78	Volume: 278.75
Hydrophobic surface: 360.815	Hydrophilic surface: 145.698

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00344506
ASINEX-ZINC04502795