MMsINC Database Search


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MMsINC code: MMs00100611

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)Cc1ccccc1

InChI:

InChI=1/C12H12N2O2S/c15-17(16,10-11-5-2-1-3-6-11)14-12-7-4-8-13-9-12/h1-9,14H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3346 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.73262	SlogP: 2.2899	Reactive groups: 0

Topological Properties
Globularity: 0.109785	Sterimol/B1: 3.34722	Sterimol/B2: 3.72129	Sterimol/B3: 3.84782
Sterimol/B4: 5.17929	Sterimol/L: 13.5792

Surface and Volume Properties
Accessible surface: 445.051	Positive charged surface: 265.685	Negative charged surface: 179.366	Volume: 222
Hydrophobic surface: 351.808	Hydrophilic surface: 93.243

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.