MMsINC Database Search


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MMsINC code: MMs03177976

Type: Neutral
Formula: C₂₀H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C20H18FN3O3S/c21-16-9-11-19(12-10-16)28(26,27)24(18-7-2-1-3-8-18)15-20(25)23-14-17-6-4-5-13-22-17/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3022 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -4.25253	SlogP: 2.9988	Reactive groups: 0

Topological Properties
Globularity: 0.0825985	Sterimol/B1: 2.46452	Sterimol/B2: 3.47266	Sterimol/B3: 4.70336
Sterimol/B4: 10.3314	Sterimol/L: 17.2311

Surface and Volume Properties
Accessible surface: 652.1	Positive charged surface: 361.739	Negative charged surface: 290.361	Volume: 357.75
Hydrophobic surface: 551.36	Hydrophilic surface: 100.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.