MMsINC Database Search


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MMsINC code: MMs00244082

Type: Neutral
Formula: C₂₁H₂₀FN₃OS

SMILES:

S(CC(=O)N1c2c(CC1C)cccc2)c1ncc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C21H20FN3OS/c1-14-11-16-5-3-4-6-18(16)25(14)20(26)13-27-21-23-12-19(24(21)2)15-7-9-17(22)10-8-15/h3-10,12,14H,11,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9619 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -6.59793	SlogP: 4.65527	Reactive groups: 0

Topological Properties
Globularity: 0.0128529	Sterimol/B1: 2.26578	Sterimol/B2: 2.44012	Sterimol/B3: 3.58808
Sterimol/B4: 8.20767	Sterimol/L: 18.7538

Surface and Volume Properties
Accessible surface: 638.155	Positive charged surface: 380.904	Negative charged surface: 257.252	Volume: 357
Hydrophobic surface: 540.541	Hydrophilic surface: 97.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.