MMsINC Database Search


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MMsINC code: MMs01604890

Type: Neutral
Formula: C₂₀H₂₀FN₃OS

SMILES:

S(CC(=O)NCCc1ccc(F)cc1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C20H20FN3OS/c1-24-18(16-5-3-2-4-6-16)13-23-20(24)26-14-19(25)22-12-11-15-7-9-17(21)10-8-15/h2-10,13H,11-12,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2037 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -6.19835	SlogP: 4.03637	Reactive groups: 0

Topological Properties
Globularity: 0.0187909	Sterimol/B1: 1.9901	Sterimol/B2: 3.31217	Sterimol/B3: 4.02719
Sterimol/B4: 6.04178	Sterimol/L: 23.1769

Surface and Volume Properties
Accessible surface: 655.907	Positive charged surface: 400.101	Negative charged surface: 255.806	Volume: 351.75
Hydrophobic surface: 554.937	Hydrophilic surface: 100.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.