MMsINC Database Search


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

MMsINC code: MMs00254100

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1cc2c(nccc2)cc1

InChI:

InChI=1/C18H17N3O3S/c1-21(2)25(23,24)16-8-5-13(6-9-16)18(22)20-15-7-10-17-14(12-15)4-3-11-19-17/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2622 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -3.85697	SlogP: 2.7374	Reactive groups: 0

Topological Properties
Globularity: 0.0416758	Sterimol/B1: 2.28319	Sterimol/B2: 3.93741	Sterimol/B3: 4.78172
Sterimol/B4: 5.48923	Sterimol/L: 18.7175

Surface and Volume Properties
Accessible surface: 590.786	Positive charged surface: 364.796	Negative charged surface: 220.848	Volume: 319.625
Hydrophobic surface: 478.113	Hydrophilic surface: 112.673

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.