MMsINC Database Search


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MMsINC code: MMs01074919

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C12H12N2O3S/c1-17-11-2-4-12(5-3-11)18(15,16)14-10-6-8-13-9-7-10/h2-9H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9771 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -1.83896	SlogP: 1.891	Reactive groups: 0

Topological Properties
Globularity: 0.12363	Sterimol/B1: 3.26374	Sterimol/B2: 3.56729	Sterimol/B3: 3.73785
Sterimol/B4: 6.11689	Sterimol/L: 13.5752

Surface and Volume Properties
Accessible surface: 451.469	Positive charged surface: 302.065	Negative charged surface: 149.405	Volume: 231.125
Hydrophobic surface: 341.357	Hydrophilic surface: 110.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.