MMsINC Database Search


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MMsINC code: MMs03245636

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S₂

SMILES:

s1c2cc(OC(=O)C(C)(C)C)ccc2nc1S(=O)(=O)N

InChI:

InChI=1/C12H14N2O4S2/c1-12(2,3)10(15)18-7-4-5-8-9(6-7)19-11(14-8)20(13,16)17/h4-6H,1-3H3,(H2,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1632 kcal/mol

Physical Properties
Molecular Weight: 314.386 g/mol	logS: -3.85717	SlogP: 1.8952	Reactive groups: 0

Topological Properties
Globularity: 0.047577	Sterimol/B1: 2.21209	Sterimol/B2: 4.02328	Sterimol/B3: 4.20089
Sterimol/B4: 4.83752	Sterimol/L: 16.1495

Surface and Volume Properties
Accessible surface: 518.93	Positive charged surface: 273.467	Negative charged surface: 245.464	Volume: 261.75
Hydrophobic surface: 285.359	Hydrophilic surface: 233.571

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

MMs03245637
PUBCHEM-ZINC05351256