MMsINC Database Search


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MMsINC code: MMs00176012

Type: Neutral
Formula: C₁₆H₁₃FN₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C16H13FN2O4S3/c17-12-3-5-13(6-4-12)18-25(20,21)15-9-7-14(8-10-15)19-26(22,23)16-2-1-11-24-16/h1-11,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7752 kcal/mol

Physical Properties
Molecular Weight: 412.486 g/mol	logS: -4.96855	SlogP: 3.4888	Reactive groups: 0

Topological Properties
Globularity: 0.18465	Sterimol/B1: 3.02708	Sterimol/B2: 3.37773	Sterimol/B3: 5.99585
Sterimol/B4: 6.34835	Sterimol/L: 14.0886

Surface and Volume Properties
Accessible surface: 582.683	Positive charged surface: 254.946	Negative charged surface: 327.737	Volume: 326.75
Hydrophobic surface: 414.991	Hydrophilic surface: 167.692

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.