MMsINC Database Search


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MMsINC code: MMs02661407

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(=O)(=O)(C)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C12H12N2O3S/c1-17-11-5-3-9(4-6-11)10-7-13-12(14-8-10)18(2,15)16/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.002 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -3.50693	SlogP: 1.5557	Reactive groups: 0

Topological Properties
Globularity: 0.0298566	Sterimol/B1: 2.8603	Sterimol/B2: 2.86474	Sterimol/B3: 3.37929
Sterimol/B4: 4.71108	Sterimol/L: 16.4461

Surface and Volume Properties
Accessible surface: 473.478	Positive charged surface: 282.409	Negative charged surface: 179.69	Volume: 231.375
Hydrophobic surface: 367.585	Hydrophilic surface: 105.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.