MMsINC Database Search


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MMsINC code: MMs00852625

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0156 kcal/mol

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

Topological Properties
Globularity: 0.172588	Sterimol/B1: 3.16614	Sterimol/B2: 3.20008	Sterimol/B3: 4.27593
Sterimol/B4: 5.89343	Sterimol/L: 12.3883

Surface and Volume Properties
Accessible surface: 456.42	Positive charged surface: 290.886	Negative charged surface: 165.533	Volume: 231.875
Hydrophobic surface: 349.551	Hydrophilic surface: 106.869

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.