MMsINC Database Search


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

MMsINC code: MMs02512136

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

S(CC(=O)N)c1c2cc(O)ccc2nc2c1cc(O)cc2

InChI:

InChI=1/C15H12N2O3S/c16-14(20)7-21-15-10-5-8(18)1-3-12(10)17-13-4-2-9(19)6-11(13)15/h1-6,18-19H,7H2,(H2,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5906 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -4.39616	SlogP: 2.3766	Reactive groups: 0

Topological Properties
Globularity: 0.0656805	Sterimol/B1: 2.94857	Sterimol/B2: 3.1059	Sterimol/B3: 3.66887
Sterimol/B4: 9.26591	Sterimol/L: 13.1595

Surface and Volume Properties
Accessible surface: 504.585	Positive charged surface: 292.067	Negative charged surface: 203.363	Volume: 263.125
Hydrophobic surface: 244.782	Hydrophilic surface: 259.803

Pharmacophoric Properties
Hydrogen bond donors: 3	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.