MMsINC Database Search


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MMsINC code: MMs00979563

Type: Neutral
Formula: C₁₈H₁₈FN₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCC1)-c1ccccc1F)C

InChI:

InChI=1/C18H18FN3OS/c1-22-18-13(16(21-22)12-8-4-5-9-14(12)19)10-15(24-18)17(23)20-11-6-2-3-7-11/h4-5,8-11H,2-3,6-7H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3224 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.92499	SlogP: 4.4725	Reactive groups: 0

Topological Properties
Globularity: 0.0287691	Sterimol/B1: 1.969	Sterimol/B2: 3.29929	Sterimol/B3: 3.7109
Sterimol/B4: 9.48881	Sterimol/L: 17.6325

Surface and Volume Properties
Accessible surface: 590.629	Positive charged surface: 355.26	Negative charged surface: 229.783	Volume: 316.875
Hydrophobic surface: 535.852	Hydrophilic surface: 54.777

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.