MMsINC Database Search


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MMsINC code: MMs00235096

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C17H22N2O4S3/c20-25(21,18-13-15-7-4-12-24-15)16-8-10-17(11-9-16)26(22,23)19-14-5-2-1-3-6-14/h4,7-12,14,18-19H,1-3,5-6,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.89121 kcal/mol

Physical Properties
Molecular Weight: 414.571 g/mol	logS: -4.10655	SlogP: 3.104	Reactive groups: 0

Topological Properties
Globularity: 0.0801504	Sterimol/B1: 2.80405	Sterimol/B2: 4.90131	Sterimol/B3: 4.90364
Sterimol/B4: 6.12426	Sterimol/L: 19.1507

Surface and Volume Properties
Accessible surface: 648.421	Positive charged surface: 339.808	Negative charged surface: 308.614	Volume: 354.625
Hydrophobic surface: 486.537	Hydrophilic surface: 161.884

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.