MMsINC Database Search


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

MMsINC code: MMs02639777

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S(=O)(=O)(n1c2cc(C)c(cc2nc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H18N2O2S/c1-11-5-6-15(7-12(11)2)22(20,21)19-10-18-16-8-13(3)14(4)9-17(16)19/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1639 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -5.64122	SlogP: 3.50698	Reactive groups: 0

Topological Properties
Globularity: 0.126199	Sterimol/B1: 2.42313	Sterimol/B2: 2.98328	Sterimol/B3: 5.2555
Sterimol/B4: 7.92321	Sterimol/L: 14.2752

Surface and Volume Properties
Accessible surface: 535.406	Positive charged surface: 296.842	Negative charged surface: 238.564	Volume: 295.75
Hydrophobic surface: 449.537	Hydrophilic surface: 85.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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.