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MMsINC code: MMs01577224

Type: Neutral
Formula: C₂₁H₁₈FN₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(N2N=C(CC2c2ccc(F)cc2)c2ccccc2)cc1

InChI:

InChI=1/C21H18FN3O2S/c22-17-8-6-16(7-9-17)21-14-20(15-4-2-1-3-5-15)24-25(21)18-10-12-19(13-11-18)28(23,26)27/h1-13,21H,14H2,(H2,23,26,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.492 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -5.70154	SlogP: 3.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0860454	Sterimol/B1: 3.16662	Sterimol/B2: 3.87211	Sterimol/B3: 4.14692
Sterimol/B4: 8.96123	Sterimol/L: 16.8829

Surface and Volume Properties
Accessible surface: 636.584	Positive charged surface: 326.409	Negative charged surface: 310.175	Volume: 354.25
Hydrophobic surface: 493.597	Hydrophilic surface: 142.987

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

MMs01577225
ENAMINE-ZINC05023314