MMsINC Database Search


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

MMsINC code: MMs00893257

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O4S/c21-18(22)15(12-13-6-2-1-3-7-13)20-25(23,24)16-10-4-8-14-9-5-11-19-17(14)16/h1-11,15,20H,12H2,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0796 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -3.63661	SlogP: 2.20897	Reactive groups: 0

Topological Properties
Globularity: 0.125059	Sterimol/B1: 2.39524	Sterimol/B2: 4.80261	Sterimol/B3: 5.06827
Sterimol/B4: 5.24224	Sterimol/L: 14.6143

Surface and Volume Properties
Accessible surface: 529.049	Positive charged surface: 286.487	Negative charged surface: 240.22	Volume: 311.75
Hydrophobic surface: 405.546	Hydrophilic surface: 123.503

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

MMs00893258
CHEMDIV-ZINC02929011