MMsINC Database Search


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

MMsINC code: MMs02626249

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)-c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6683 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -5.39279	SlogP: 2.96442	Reactive groups: 0

Topological Properties
Globularity: 0.115246	Sterimol/B1: 2.33492	Sterimol/B2: 3.34765	Sterimol/B3: 3.6431
Sterimol/B4: 9.8797	Sterimol/L: 13.3673

Surface and Volume Properties
Accessible surface: 523.793	Positive charged surface: 264.4	Negative charged surface: 259.392	Volume: 277.125
Hydrophobic surface: 366.593	Hydrophilic surface: 157.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02626250
PUBCHEM-ZINC00006694