MMsINC Database Search


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MMsINC code: MMs00083142

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C12H14N2O4S/c1-8(2)13-11(15)7-14-12(16)9-5-3-4-6-10(9)19(14,17)18/h3-6,8H,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7728 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -2.65346	SlogP: 0.3557	Reactive groups: 0

Topological Properties
Globularity: 0.0741526	Sterimol/B1: 2.32436	Sterimol/B2: 2.75135	Sterimol/B3: 4.91505
Sterimol/B4: 5.27721	Sterimol/L: 15.1022

Surface and Volume Properties
Accessible surface: 485.637	Positive charged surface: 269.475	Negative charged surface: 216.162	Volume: 243.125
Hydrophobic surface: 305.884	Hydrophilic surface: 179.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.