MMsINC Database Search


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MMsINC code: MMs02082355

Type: Neutral
Formula: C₁₆H₁₆F₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)c1ccc(F)cc1F

InChI:

InChI=1/C16H16F2N2O4S2/c17-12-3-8-16(15(18)11-12)26(23,24)19-13-4-6-14(7-5-13)20-9-1-2-10-25(20,21)22/h3-8,11,19H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0042 kcal/mol

Physical Properties
Molecular Weight: 402.442 g/mol	logS: -4.10262	SlogP: 2.6956	Reactive groups: 0

Topological Properties
Globularity: 0.155922	Sterimol/B1: 2.53449	Sterimol/B2: 2.72969	Sterimol/B3: 5.43684
Sterimol/B4: 7.14237	Sterimol/L: 14.0078

Surface and Volume Properties
Accessible surface: 564.963	Positive charged surface: 287.332	Negative charged surface: 277.632	Volume: 315.5
Hydrophobic surface: 431.899	Hydrophilic surface: 133.064

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.