MMsINC Database Search


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MMsINC code: MMs00574615

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(OCCNS(=O)(=O)C)cc1

InChI:

InChI=1/C17H20N2O5S2/c1-25(20,21)18-11-13-24-15-6-8-16(9-7-15)26(22,23)19-12-10-14-4-2-3-5-17(14)19/h2-9,18H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9377 kcal/mol

Physical Properties
Molecular Weight: 396.488 g/mol	logS: -3.16501	SlogP: 1.36597	Reactive groups: 0

Topological Properties
Globularity: 0.0674466	Sterimol/B1: 3.16429	Sterimol/B2: 3.38434	Sterimol/B3: 5.38857
Sterimol/B4: 6.00164	Sterimol/L: 17.9345

Surface and Volume Properties
Accessible surface: 637.557	Positive charged surface: 357.636	Negative charged surface: 279.921	Volume: 341.25
Hydrophobic surface: 487.223	Hydrophilic surface: 150.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.