MMsINC Database Search


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

MMsINC code: MMs00830416

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C17H14N2O4S/c1-23-17(20)13-7-9-14(10-8-13)19-24(21,22)15-6-2-4-12-5-3-11-18-16(12)15/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3699 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.01699	SlogP: 2.8222	Reactive groups: 0

Topological Properties
Globularity: 0.196364	Sterimol/B1: 3.56697	Sterimol/B2: 3.97321	Sterimol/B3: 4.6822
Sterimol/B4: 5.88113	Sterimol/L: 15.0273

Surface and Volume Properties
Accessible surface: 546.895	Positive charged surface: 331.367	Negative charged surface: 211.52	Volume: 298.75
Hydrophobic surface: 428.277	Hydrophilic surface: 118.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.