MMsINC Database Search


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

MMsINC code: MMs01053822

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C17H15N3O3S/c1-13(21)14-3-5-15(6-4-14)19-24(22,23)17-9-7-16(8-10-17)20-12-2-11-18-20/h2-12,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.986 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -3.5129	SlogP: 2.8757	Reactive groups: 0

Topological Properties
Globularity: 0.116287	Sterimol/B1: 2.46866	Sterimol/B2: 3.46383	Sterimol/B3: 4.68472
Sterimol/B4: 8.88437	Sterimol/L: 15.2024

Surface and Volume Properties
Accessible surface: 568.666	Positive charged surface: 293.143	Negative charged surface: 275.523	Volume: 304.125
Hydrophobic surface: 413.327	Hydrophilic surface: 155.339

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.