MMsINC Database Search


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MMsINC code: MMs03194032

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₃

SMILES:

S(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H22N2O4S3/c1-4-19(5-2)26(22,23)17-10-6-14(7-11-17)18-25(20,21)16-12-8-15(24-3)9-13-16/h6-13,18H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3122 kcal/mol

Physical Properties
Molecular Weight: 414.571 g/mol	logS: -4.6361	SlogP: 3.2398	Reactive groups: 0

Topological Properties
Globularity: 0.0854609	Sterimol/B1: 3.58382	Sterimol/B2: 3.66612	Sterimol/B3: 4.53526
Sterimol/B4: 6.70519	Sterimol/L: 17.1412

Surface and Volume Properties
Accessible surface: 632.512	Positive charged surface: 335.785	Negative charged surface: 296.727	Volume: 363.75
Hydrophobic surface: 414.488	Hydrophilic surface: 218.024

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.