MMsINC Database Search


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MMsINC code: MMs00100647

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S(=O)(=O)(n1nc(cc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C12H14N2O2S/c1-9-4-6-12(7-5-9)17(15,16)14-11(3)8-10(2)13-14/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1124 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.86258	SlogP: 2.04536	Reactive groups: 0

Topological Properties
Globularity: 0.131605	Sterimol/B1: 2.40233	Sterimol/B2: 3.87166	Sterimol/B3: 5.25297
Sterimol/B4: 5.71867	Sterimol/L: 13.604

Surface and Volume Properties
Accessible surface: 465.943	Positive charged surface: 246.275	Negative charged surface: 219.668	Volume: 232.625
Hydrophobic surface: 392.546	Hydrophilic surface: 73.397

Pharmacophoric Properties
Hydrogen bond donors: 0	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.