MMsINC Database Search


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MMsINC code: MMs00161325

Type: Neutral
Formula: C₁₉H₁₃FN₂O₃S₃

SMILES:

s1c2c(nc1Sc1cc(NS(=O)(=O)c3ccc(F)cc3)ccc1O)cccc2

InChI:

InChI=1/C19H13FN2O3S3/c20-12-5-8-14(9-6-12)28(24,25)22-13-7-10-16(23)18(11-13)27-19-21-15-3-1-2-4-17(15)26-19/h1-11,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1249 kcal/mol

Physical Properties
Molecular Weight: 432.52 g/mol	logS: -7.11186	SlogP: 5.093	Reactive groups: 0

Topological Properties
Globularity: 0.140271	Sterimol/B1: 3.48482	Sterimol/B2: 4.20616	Sterimol/B3: 5.17565
Sterimol/B4: 6.75908	Sterimol/L: 15.603

Surface and Volume Properties
Accessible surface: 593.556	Positive charged surface: 282.935	Negative charged surface: 310.621	Volume: 351.75
Hydrophobic surface: 443.679	Hydrophilic surface: 149.877

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.