MMsINC Database Search


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

MMsINC code: MMs00004219

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

S(=O)(=O)(c1ccccc1N)c1ccccc1

InChI:

InChI=1/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4947 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -3.07031	SlogP: 2.1016	Reactive groups: 0

Topological Properties
Globularity: 0.163873	Sterimol/B1: 2.12447	Sterimol/B2: 3.78853	Sterimol/B3: 4.25134
Sterimol/B4: 5.36067	Sterimol/L: 11.9957

Surface and Volume Properties
Accessible surface: 413.434	Positive charged surface: 202.28	Negative charged surface: 211.155	Volume: 210.25
Hydrophobic surface: 325.748	Hydrophilic surface: 87.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.