MMsINC Database Search


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MMsINC code: MMs02143442

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(OC)nc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9827 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.15022	SlogP: 1.891	Reactive groups: 0

Topological Properties
Globularity: 0.172969	Sterimol/B1: 3.37665	Sterimol/B2: 3.90758	Sterimol/B3: 4.49714
Sterimol/B4: 5.68983	Sterimol/L: 13.1071

Surface and Volume Properties
Accessible surface: 458.716	Positive charged surface: 284.578	Negative charged surface: 174.137	Volume: 232.5
Hydrophobic surface: 355.201	Hydrophilic surface: 103.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.