MMsINC Database Search


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MMsINC code: MMs00404292

Type: Neutral
Formula: C₁₃H₁₅NO₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(OC(C)C)cc1

InChI:

InChI=1/C13H15NO3S2/c1-10(2)17-12-7-5-11(6-8-12)14-19(15,16)13-4-3-9-18-13/h3-10,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4373 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -3.71653	SlogP: 3.3361	Reactive groups: 0

Topological Properties
Globularity: 0.115997	Sterimol/B1: 3.14688	Sterimol/B2: 3.34522	Sterimol/B3: 4.63736
Sterimol/B4: 5.54163	Sterimol/L: 13.4215

Surface and Volume Properties
Accessible surface: 501.702	Positive charged surface: 260.982	Negative charged surface: 240.72	Volume: 260.625
Hydrophobic surface: 371.743	Hydrophilic surface: 129.959

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.