MMsINC Database Search


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MMsINC code: MMs00165357

Type: Neutral
Formula: C₁₈H₂₁FN₂O₄S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C18H21FN2O4S2/c1-14-10-12-21(13-11-14)27(24,25)18-8-4-16(5-9-18)20-26(22,23)17-6-2-15(19)3-7-17/h2-9,14,20H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2519 kcal/mol

Physical Properties
Molecular Weight: 412.506 g/mol	logS: -4.52463	SlogP: 3.0471	Reactive groups: 0

Topological Properties
Globularity: 0.0798517	Sterimol/B1: 3.57843	Sterimol/B2: 3.94539	Sterimol/B3: 4.74741
Sterimol/B4: 4.88664	Sterimol/L: 17.8074

Surface and Volume Properties
Accessible surface: 622.505	Positive charged surface: 348.785	Negative charged surface: 273.72	Volume: 349.875
Hydrophobic surface: 466.389	Hydrophilic surface: 156.116

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.