MMsINC Database Search


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

MMsINC code: MMs00562771

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc(cc2c1nccc2)C

InChI:

InChI=1/C17H16N2O2S/c1-12-10-14-7-5-9-18-17(14)16(11-12)22(20,21)19-15-8-4-3-6-13(15)2/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2367 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.26965	SlogP: 3.65244	Reactive groups: 0

Topological Properties
Globularity: 0.275967	Sterimol/B1: 3.33734	Sterimol/B2: 3.46357	Sterimol/B3: 5.62643
Sterimol/B4: 7.42024	Sterimol/L: 10.9124

Surface and Volume Properties
Accessible surface: 511.219	Positive charged surface: 282.836	Negative charged surface: 223.23	Volume: 288.5
Hydrophobic surface: 435.846	Hydrophilic surface: 75.373

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.