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MMsINC code: MMs00979541

Type: Neutral
Formula: C₁₈H₂₀FN₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCC(C)C)-c1ccccc1F)C

InChI:

InChI=1/C18H20FN3OS/c1-11(2)8-9-20-17(23)15-10-13-16(21-22(3)18(13)24-15)12-6-4-5-7-14(12)19/h4-7,10-11H,8-9H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6434 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.52849	SlogP: 4.576	Reactive groups: 0

Topological Properties
Globularity: 0.0145994	Sterimol/B1: 2.3631	Sterimol/B2: 3.7465	Sterimol/B3: 4.00699
Sterimol/B4: 7.5125	Sterimol/L: 19.2326

Surface and Volume Properties
Accessible surface: 621.945	Positive charged surface: 373.833	Negative charged surface: 242.375	Volume: 324.75
Hydrophobic surface: 513.271	Hydrophilic surface: 108.674

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.