MMsINC Database Search


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MMsINC code: MMs00979498

Type: Neutral
Formula: C₂₁H₂₂FN₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCC=1CCCCC=1)-c1ccccc1F)C

InChI:

InChI=1/C21H22FN3OS/c1-25-21-16(19(24-25)15-9-5-6-10-17(15)22)13-18(27-21)20(26)23-12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7007 kcal/mol

Physical Properties
Molecular Weight: 383.491 g/mol	logS: -6.93642	SlogP: 5.4204	Reactive groups: 0

Topological Properties
Globularity: 0.0237209	Sterimol/B1: 1.969	Sterimol/B2: 3.44617	Sterimol/B3: 3.5751
Sterimol/B4: 9.66969	Sterimol/L: 20.5089

Surface and Volume Properties
Accessible surface: 663.67	Positive charged surface: 413.263	Negative charged surface: 244.822	Volume: 361.625
Hydrophobic surface: 589.353	Hydrophilic surface: 74.317

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.