MMsINC Database Search


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

MMsINC code: MMs01679893

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NC(C)c1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-13(14-8-10-18-11-9-14)19-22(20,21)17-7-6-15-4-2-3-5-16(15)12-17/h2-13,19H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1212 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.93771	SlogP: 3.3698	Reactive groups: 0

Topological Properties
Globularity: 0.0846573	Sterimol/B1: 2.25145	Sterimol/B2: 4.07951	Sterimol/B3: 5.15906
Sterimol/B4: 5.72119	Sterimol/L: 15.5637

Surface and Volume Properties
Accessible surface: 524.385	Positive charged surface: 296.33	Negative charged surface: 220.702	Volume: 288
Hydrophobic surface: 418.76	Hydrophilic surface: 105.625

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.