MMsINC Database Search


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

MMsINC code: MMs00427610

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)NC(C)c1onc(n1)-c1cc(ccc1)C

InChI:

InChI=1/C16H15N3O2S/c1-10-5-3-6-12(9-10)14-18-16(21-19-14)11(2)17-15(20)13-7-4-8-22-13/h3-9,11H,1-2H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6185 kcal/mol

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

Topological Properties
Globularity: 0.0547391	Sterimol/B1: 3.1445	Sterimol/B2: 3.42806	Sterimol/B3: 4.35108
Sterimol/B4: 6.31416	Sterimol/L: 17.9406

Surface and Volume Properties
Accessible surface: 573.43	Positive charged surface: 283.048	Negative charged surface: 290.382	Volume: 289.5
Hydrophobic surface: 470.504	Hydrophilic surface: 102.926

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.