MMsINC Database Search


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

MMsINC code: MMs02006672

Type: Neutral
Formula: C₁₆H₁₄N₂O₆S

SMILES:

S(=O)(=O)(N(Cc1occc1)C)c1cc2c(NC=C(C(O)=O)C2=O)cc1

InChI:

InChI=1/C16H14N2O6S/c1-18(9-10-3-2-6-24-10)25(22,23)11-4-5-14-12(7-11)15(19)13(8-17-14)16(20)21/h2-8H,9H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9017 kcal/mol

Physical Properties
Molecular Weight: 362.362 g/mol	logS: -3.34612	SlogP: 1.9434	Reactive groups: 1

Topological Properties
Globularity: 0.0393204	Sterimol/B1: 2.09787	Sterimol/B2: 2.95557	Sterimol/B3: 4.39808
Sterimol/B4: 6.8645	Sterimol/L: 17.8881

Surface and Volume Properties
Accessible surface: 555.4	Positive charged surface: 303.254	Negative charged surface: 252.146	Volume: 302.125
Hydrophobic surface: 347.031	Hydrophilic surface: 208.369

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02006673
IFLAB-ZINC03907411