MMsINC Database Search


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

MMsINC code: MMs02589151

Type: Neutral
Formula: C₁₇H₁₀N₂O₄S

SMILES:

S1\C(=C/2\c3c(NC\2=O)cccc3)\C(=O)N(c2ccc(O)cc2)C1=O

InChI:

InChI=1/C17H10N2O4S/c20-10-7-5-9(6-8-10)19-16(22)14(24-17(19)23)13-11-3-1-2-4-12(11)18-15(13)21/h1-8,20H,(H,18,21)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4112 kcal/mol

Physical Properties
Molecular Weight: 338.343 g/mol	logS: -4.8071	SlogP: 2.9554	Reactive groups: 0

Topological Properties
Globularity: 0.0393853	Sterimol/B1: 3.1031	Sterimol/B2: 3.62023	Sterimol/B3: 3.62493
Sterimol/B4: 6.04355	Sterimol/L: 17.4308

Surface and Volume Properties
Accessible surface: 532.382	Positive charged surface: 269.904	Negative charged surface: 262.479	Volume: 285
Hydrophobic surface: 312.831	Hydrophilic surface: 219.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.