MMsINC Database Search


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MMsINC code: MMs02673597

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N)cc1O)c1ccccc1

InChI:

InChI=1/C12H12N2O3S/c13-9-6-7-11(12(15)8-9)14-18(16,17)10-4-2-1-3-5-10/h1-8,14-15H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3524 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.40565	SlogP: 1.7752	Reactive groups: 0

Topological Properties
Globularity: 0.241764	Sterimol/B1: 2.67573	Sterimol/B2: 3.09519	Sterimol/B3: 5.15497
Sterimol/B4: 6.4287	Sterimol/L: 11.9946

Surface and Volume Properties
Accessible surface: 444.732	Positive charged surface: 248.313	Negative charged surface: 196.418	Volume: 229
Hydrophobic surface: 262.959	Hydrophilic surface: 181.773

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.