MMsINC Database Search


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

MMsINC code: MMs00279011

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H12N2O3S2/c1-9(15)13-10-4-6-11(7-5-10)14-19(16,17)12-3-2-8-18-12/h2-8,14H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6945 kcal/mol

Physical Properties
Molecular Weight: 296.371 g/mol	logS: -3.22118	SlogP: 2.5073	Reactive groups: 0

Topological Properties
Globularity: 0.121675	Sterimol/B1: 3.765	Sterimol/B2: 3.84182	Sterimol/B3: 3.97363
Sterimol/B4: 4.9526	Sterimol/L: 14.2634

Surface and Volume Properties
Accessible surface: 492.742	Positive charged surface: 241.971	Negative charged surface: 250.771	Volume: 248.875
Hydrophobic surface: 358.153	Hydrophilic surface: 134.589

Pharmacophoric Properties
Hydrogen bond donors: 2	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.