MMsINC Database Search


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

MMsINC code: MMs02143306

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(c1)-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H15N3O2S/c1-19-16(12-15(17-19)13-8-4-2-5-9-13)18-22(20,21)14-10-6-3-7-11-14/h2-12,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0676 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -4.08321	SlogP: 3.2471	Reactive groups: 0

Topological Properties
Globularity: 0.127436	Sterimol/B1: 2.22534	Sterimol/B2: 2.72681	Sterimol/B3: 5.25775
Sterimol/B4: 9.1393	Sterimol/L: 13.4134

Surface and Volume Properties
Accessible surface: 524.88	Positive charged surface: 283.87	Negative charged surface: 241.009	Volume: 285
Hydrophobic surface: 427.888	Hydrophilic surface: 96.992

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.