MMsINC Database Search


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MMsINC code: MMs00563726

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂S

SMILES:

S(=O)(=O)(NC(C)c1ccc(-n2ccnc2)cc1)c1ccc(F)cc1

InChI:

InChI=1/C17H16FN3O2S/c1-13(20-24(22,23)17-8-4-15(18)5-9-17)14-2-6-16(7-3-14)21-11-10-19-12-21/h2-13,20H,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5226 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -3.93504	SlogP: 3.1464	Reactive groups: 0

Topological Properties
Globularity: 0.142107	Sterimol/B1: 2.11661	Sterimol/B2: 2.52215	Sterimol/B3: 5.31636
Sterimol/B4: 8.62755	Sterimol/L: 14.8412

Surface and Volume Properties
Accessible surface: 561.315	Positive charged surface: 292.055	Negative charged surface: 269.26	Volume: 306.375
Hydrophobic surface: 433.697	Hydrophilic surface: 127.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.