MMsINC Database Search


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MMsINC code: MMs03588743

Type: Neutral
Formula: C₁₉H₂₀FN₃OS

SMILES:

S(CCC(NC(=O)Cc1ccccc1F)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H20FN3OS/c1-25-11-10-17(19-22-15-8-4-5-9-16(15)23-19)21-18(24)12-13-6-2-3-7-14(13)20/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1303 kcal/mol

Physical Properties
Molecular Weight: 357.453 g/mol	logS: -5.10053	SlogP: 3.95057	Reactive groups: 0

Topological Properties
Globularity: 0.0753208	Sterimol/B1: 2.51842	Sterimol/B2: 3.34081	Sterimol/B3: 4.25732
Sterimol/B4: 9.17425	Sterimol/L: 17.5972

Surface and Volume Properties
Accessible surface: 626.194	Positive charged surface: 363.062	Negative charged surface: 263.132	Volume: 334.75
Hydrophobic surface: 520.579	Hydrophilic surface: 105.615

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.