MMsINC Database Search


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

MMsINC code: MMs01053837

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C17H17N3O2S/c1-13-4-9-17(14(2)12-13)19-23(21,22)16-7-5-15(6-8-16)20-11-3-10-18-20/h3-12,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8924 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.83502	SlogP: 3.28994	Reactive groups: 0

Topological Properties
Globularity: 0.171775	Sterimol/B1: 2.08363	Sterimol/B2: 4.30344	Sterimol/B3: 4.60456
Sterimol/B4: 9.0129	Sterimol/L: 14.5577

Surface and Volume Properties
Accessible surface: 552.129	Positive charged surface: 297.148	Negative charged surface: 254.981	Volume: 302.625
Hydrophobic surface: 444.782	Hydrophilic surface: 107.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.