MMsINC Database Search


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MMsINC code: MMs02682482

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C12H12N2O2S/c1-10-4-6-11(7-5-10)14-17(15,16)12-3-2-8-13-9-12/h2-9,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.788 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.2625	SlogP: 2.19082	Reactive groups: 0

Topological Properties
Globularity: 0.195781	Sterimol/B1: 3.48915	Sterimol/B2: 3.72532	Sterimol/B3: 3.94818
Sterimol/B4: 5.68716	Sterimol/L: 12.0741

Surface and Volume Properties
Accessible surface: 440.792	Positive charged surface: 264.296	Negative charged surface: 176.496	Volume: 223.5
Hydrophobic surface: 342.746	Hydrophilic surface: 98.046

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.