MMsINC Database Search


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

MMsINC code: MMs02762373

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C16H14N2O2S2/c19-22(20,16-2-1-11-21-16)18-15-5-3-13(4-6-15)12-14-7-9-17-10-8-14/h1-11,18H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4118 kcal/mol

Physical Properties
Molecular Weight: 330.432 g/mol	logS: -3.86997	SlogP: 3.53467	Reactive groups: 0

Topological Properties
Globularity: 0.0979846	Sterimol/B1: 2.66522	Sterimol/B2: 2.77166	Sterimol/B3: 4.51413
Sterimol/B4: 6.01802	Sterimol/L: 15.1477

Surface and Volume Properties
Accessible surface: 541.58	Positive charged surface: 306.15	Negative charged surface: 235.43	Volume: 294.375
Hydrophobic surface: 438.84	Hydrophilic surface: 102.74

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.