MMsINC Database Search


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MMsINC code: MMs02850722

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S(=O)(=O)(N(C=C)C=C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H14N2O3S/c1-4-14(5-2)18(16,17)12-8-6-11(7-9-12)13-10(3)15/h4-9H,1-2H2,3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.516 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -2.03385	SlogP: 1.9227	Reactive groups: 1

Topological Properties
Globularity: 0.0735556	Sterimol/B1: 2.80632	Sterimol/B2: 3.84476	Sterimol/B3: 4.50603
Sterimol/B4: 4.71314	Sterimol/L: 14.4276

Surface and Volume Properties
Accessible surface: 474.221	Positive charged surface: 257.879	Negative charged surface: 216.342	Volume: 240.5
Hydrophobic surface: 304.794	Hydrophilic surface: 169.427

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.