MMsINC Database Search


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

MMsINC code: MMs01236929

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(O)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H16N2O4S/c1-12(21)19-13-6-8-14(9-7-13)25(23,24)20-17-10-11-18(22)16-5-3-2-4-15(16)17/h2-11,20,22H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8956 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.7721	SlogP: 3.3046	Reactive groups: 0

Topological Properties
Globularity: 0.207927	Sterimol/B1: 2.95316	Sterimol/B2: 4.72661	Sterimol/B3: 5.0513
Sterimol/B4: 7.34042	Sterimol/L: 14.7113

Surface and Volume Properties
Accessible surface: 573.016	Positive charged surface: 303.686	Negative charged surface: 259.926	Volume: 314
Hydrophobic surface: 399.95	Hydrophilic surface: 173.066

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.