MMsINC Database Search


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MMsINC code: MMs00224767

Type: Neutral
Formula: C₁₅H₂₀N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C15H20N2O4S3/c1-3-17(4-2)24(20,21)15-9-7-14(8-10-15)23(18,19)16-12-13-6-5-11-22-13/h5-11,16H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.83012 kcal/mol

Physical Properties
Molecular Weight: 388.533 g/mol	logS: -3.36541	SlogP: 2.5235	Reactive groups: 0

Topological Properties
Globularity: 0.0729558	Sterimol/B1: 2.42678	Sterimol/B2: 4.01758	Sterimol/B3: 5.29852
Sterimol/B4: 6.37885	Sterimol/L: 18.5574

Surface and Volume Properties
Accessible surface: 606.218	Positive charged surface: 304.011	Negative charged surface: 302.207	Volume: 332.375
Hydrophobic surface: 426.876	Hydrophilic surface: 179.342

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.