MMsINC Database Search


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MMsINC code: MMs02565197

Type: Neutral
Formula: C₁₇H₁₆FN₅O₂S₃

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1)CC

InChI:

InChI=1/C17H16FN5O2S3/c1-2-15-21-22-17(27-15)23-28(24,25)14-9-7-13(8-10-14)20-16(26)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.258 kcal/mol

Physical Properties
Molecular Weight: 437.544 g/mol	logS: -6.55778	SlogP: 3.84927	Reactive groups: 0

Topological Properties
Globularity: 0.0613379	Sterimol/B1: 2.4508	Sterimol/B2: 3.93479	Sterimol/B3: 3.96152
Sterimol/B4: 9.21116	Sterimol/L: 18.6734

Surface and Volume Properties
Accessible surface: 667.837	Positive charged surface: 336.105	Negative charged surface: 331.733	Volume: 360.25
Hydrophobic surface: 444.69	Hydrophilic surface: 223.147

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.