MMsINC Database Search


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

MMsINC code: MMs00427583

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)NC(C)c1onc(n1)-c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O2S/c1-10-5-7-12(8-6-10)14-18-16(21-19-14)11(2)17-15(20)13-4-3-9-22-13/h3-9,11H,1-2H3,(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6379 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -5.70556	SlogP: 3.69302	Reactive groups: 0

Topological Properties
Globularity: 0.0514549	Sterimol/B1: 2.84282	Sterimol/B2: 4.02374	Sterimol/B3: 4.26833
Sterimol/B4: 5.42767	Sterimol/L: 18.7372

Surface and Volume Properties
Accessible surface: 573.705	Positive charged surface: 284.845	Negative charged surface: 288.86	Volume: 287.75
Hydrophobic surface: 467.436	Hydrophilic surface: 106.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.