MMsINC Database Search


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MMsINC code: MMs00171979

Type: Neutral
Formula: C₁₇H₁₉FN₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H19FN2O4S2/c18-14-4-8-16(9-5-14)25(21,22)19-15-6-10-17(11-7-15)26(23,24)20-12-2-1-3-13-20/h4-11,19H,1-3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7554 kcal/mol

Physical Properties
Molecular Weight: 398.479 g/mol	logS: -4.00941	SlogP: 2.8011	Reactive groups: 0

Topological Properties
Globularity: 0.095493	Sterimol/B1: 2.47415	Sterimol/B2: 4.05881	Sterimol/B3: 5.05346
Sterimol/B4: 5.57077	Sterimol/L: 16.8993

Surface and Volume Properties
Accessible surface: 597.031	Positive charged surface: 331.476	Negative charged surface: 265.555	Volume: 332.25
Hydrophobic surface: 463.254	Hydrophilic surface: 133.777

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.