MMsINC Database Search


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MMsINC code: MMs03950399

Type: Neutral
Formula: C₂₁H₁₆FN₃OS

SMILES:

S(=O)(C)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccc(F)cc1)-c1ccncc1

InChI:

InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6716 kcal/mol

Physical Properties
Molecular Weight: 377.443 g/mol	logS: -6.79213	SlogP: 4.6822	Reactive groups: 0

Topological Properties
Globularity: 0.0429214	Sterimol/B1: 2.21121	Sterimol/B2: 4.17973	Sterimol/B3: 5.53975
Sterimol/B4: 6.36837	Sterimol/L: 17.2686

Surface and Volume Properties
Accessible surface: 620.607	Positive charged surface: 373.03	Negative charged surface: 247.577	Volume: 345.625
Hydrophobic surface: 532.986	Hydrophilic surface: 87.621

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.