MMsINC Database Search


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MMsINC code: MMs01978149

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C13H14N2O2S/c1-10-6-7-12(9-11(10)2)18(16,17)15-13-5-3-4-8-14-13/h3-9H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9409 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.04768	SlogP: 2.49924	Reactive groups: 0

Topological Properties
Globularity: 0.139337	Sterimol/B1: 2.45889	Sterimol/B2: 4.01858	Sterimol/B3: 5.27084
Sterimol/B4: 5.82614	Sterimol/L: 12.7158

Surface and Volume Properties
Accessible surface: 455.343	Positive charged surface: 249.269	Negative charged surface: 206.074	Volume: 238.625
Hydrophobic surface: 364.993	Hydrophilic surface: 90.35

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.