MMsINC Database Search


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

MMsINC code: MMs00836033

Type: Neutral
Formula: C₁₅H₁₃NO₂S

SMILES:

S1CC(=O)N(C1c1ccccc1)c1ccc(O)cc1

InChI:

InChI=1/C15H13NO2S/c17-13-8-6-12(7-9-13)16-14(18)10-19-15(16)11-4-2-1-3-5-11/h1-9,15,17H,10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9008 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -3.90838	SlogP: 3.2663	Reactive groups: 0

Topological Properties
Globularity: 0.291142	Sterimol/B1: 2.47997	Sterimol/B2: 3.17776	Sterimol/B3: 4.50834
Sterimol/B4: 8.62879	Sterimol/L: 11.4203

Surface and Volume Properties
Accessible surface: 463.512	Positive charged surface: 264.916	Negative charged surface: 198.595	Volume: 251.375
Hydrophobic surface: 336.187	Hydrophilic surface: 127.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.