MMsINC Database Search


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MMsINC code: MMs00442861

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)NCc2ccc(OC)cc2)cc1C(=O)N

InChI:

InChI=1/C13H14N2O4S2/c1-19-10-4-2-9(3-5-10)7-15-21(17,18)11-6-12(13(14)16)20-8-11/h2-6,8,15H,7H2,1H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5614 kcal/mol

Physical Properties
Molecular Weight: 326.397 g/mol	logS: -3.09993	SlogP: 1.6005	Reactive groups: 0

Topological Properties
Globularity: 0.0484671	Sterimol/B1: 3.77285	Sterimol/B2: 3.94759	Sterimol/B3: 3.96031
Sterimol/B4: 5.51573	Sterimol/L: 17.6435

Surface and Volume Properties
Accessible surface: 547.815	Positive charged surface: 291.773	Negative charged surface: 256.042	Volume: 273.625
Hydrophobic surface: 343.013	Hydrophilic surface: 204.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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.